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CAS 2055392-62-4 5-bromo-7-fluoro-chromane-8-carbonitrile molecular structure lightbox
CAS RN: 2055392-62-4

5-bromo-7-fluoro-chromane-8-carbonitrile

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2055392-62-4 / 5-bromo-7-fluoro-3,4-dihydro-2H-chromene-8-carbonitrile

5-bromo-7-fluoro-chromane-8-carbonitrile | 5-Bromo-7-fluorochromane-8-carbonitrile | MFCD34622290

Standard CAS: 2055392-62-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055392-62-4
Multi CAS
No
Molecular Formula
BC10H7NORf
Molecular Weight
256.070000
Exact Mass
254.969500
SMILES
C1CC2=C(C=C(C(=C2OC1)C#N)F)Br
InChI
InChI=1S/C10H7BrFNO/c11-8-4-9(12)7(5-13)10-6(8)2-1-3-14-10/h4H,1-3H2
InChIKey
QZRFQULIACMIQI-UHFFFAOYSA-N
Synonyms
5-bromo-7-fluoro-chromane-8-carbonitrile 5-Bromo-7-fluorochromane-8-carbonitrile MFCD34622290 SCHEMBL18305749 5-Bromo-7-fluorochroman-8-carbonitrile

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
Molar refractivity
52.63
TPSA
33.02

LogP / Solubility

WLOGP
2.78
MLOGP
2.46
XLogP3
2.8
Consensus LogP
2.68
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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