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CAS 220001-53-6 7-Benzyloxy-4-(trifluoromethyl)coumarin molecular structure lightbox
CAS RN: 220001-53-6

7-Benzyloxy-4-(trifluoromethyl)coumarin

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Batchno.20250210 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
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220001-53-6 / 7-phenylmethoxy-4-(trifluoromethyl)chromen-2-one

7-Benzyloxy-4-trifluoromethylcoumarin | 7-BFC | DTXSID20357260

Standard CAS: 220001-53-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
220001-53-6
Multi CAS
No
Molecular Formula
C17F3H11O3
Molecular Weight
320.260000
Exact Mass
320.066029
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=CC(=O)O3)C(F)(F)F
InChI
InChI=1S/C17H11F3O3/c18-17(19,20)14-9-16(21)23-15-8-12(6-7-13(14)15)22-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
WVKLERKKJXUPIK-UHFFFAOYSA-N
Synonyms
7-Benzyloxy-4-trifluoromethylcoumarin 7-BFC DTXSID20357260 RefChem:105849 DTXCID80308319

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
78.26
TPSA
39.44

LogP / Solubility

WLOGP
4.39
MLOGP
3.88
XLogP3
4.2
Consensus LogP
4.16
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (93.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (93.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (93.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

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