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CAS 1176030-00-4 1-(4-Fluorophenyl)cyclopropane-1-carbonyl chloride molecular structure lightbox
CAS RN: 1176030-00-4

1-(4-Fluorophenyl)cyclopropane-1-carbonyl chloride

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  • Product code: starshine_CAS1176030-00-4
  • Purity/Analytical Methods: >99.0%
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1176030-00-4 / 1-(4-fluorophenyl)cyclopropane-1-carbonyl chloride

1-(4-fluorophenyl)cyclopropane-1-carbonyl chloride | MFCD09904390 | 1-(4-Fluorophenyl)cyclopropanecarbonyl chloride

Standard CAS: 1176030-00-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1176030-00-4
Multi CAS
No
Molecular Formula
C10H8ClFO
Molecular Weight
198.620000
Exact Mass
198.024771
SMILES
C1CC1(C2=CC=C(C=C2)F)C(=O)Cl
InChI
InChI=1S/C10H8ClFO/c11-9(13)10(5-6-10)7-1-3-8(12)4-2-7/h1-4H,5-6H2
InChIKey
WIRGIPDZVAHMGC-UHFFFAOYSA-N
Synonyms
1-(4-fluorophenyl)cyclopropane-1-carbonyl chloride MFCD09904390 1-(4-Fluorophenyl)cyclopropanecarbonyl chloride SCHEMBL17508231 AKOS016352701

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
48.17
TPSA
17.07

LogP / Solubility

WLOGP
2.62
MLOGP
2.31
XLogP3
2.8
Consensus LogP
2.58
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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