![CAS 1334148-04-7 2-chloro-N-[(4-fluorophenyl)(phenyl)methyl]-N-methylacetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1334148-04-7.gif)
CAS RN: 1334148-04-7
2-chloro-N-[(4-fluorophenyl)(phenyl)methyl]-N-methylacetamide
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1334148-04-7
- Purity/Analytical Methods: >99.0%
1334148-04-7 / 2-chloro-N-[(4-fluorophenyl)-phenylmethyl]-N-methylacetamide
Basic Information
CAS
1334148-04-7
Multi CAS
No
Molecular Formula
C16H15ClFNO
Molecular Weight
291.750000
Exact Mass
291.082620
SMILES
CN(C(C1=CC=CC=C1)C2=CC=C(C=C2)F)C(=O)CCl
InChI
InChI=1S/C16H15ClFNO/c1-19(15(20)11-17)16(12-5-3-2-4-6-12)13-7-9-14(18)10-8-13/h2-10,16H,11H2,1H3
InChIKey
HXGYPNUCNZMVOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
78.18
TPSA
20.31
LogP / Solubility
WLOGP
3.61
MLOGP
3.19
XLogP3
3.6
Consensus LogP
3.47
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93
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
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