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CAS 1159976-88-1 1-(4-Bromo-2-fluorophenyl)-N,N-dimethylmethanamine molecular structure lightbox
CAS RN: 1159976-88-1

1-(4-Bromo-2-fluorophenyl)-N,N-dimethylmethanamine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260511 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINB930004
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1159976-88-1 / 1-(4-bromo-2-fluorophenyl)-N,N-dimethylmethanamine

(4-Bromo-2-fluoro-benzyl)-dimethyl-amine | 1-(4-bromo-2-fluorophenyl)-N,N-dimethylmethanamine | MFCD06795894

Standard CAS: 1159976-88-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1159976-88-1
Multi CAS
No
Molecular Formula
C9H11BrFN
Molecular Weight
232.090000
Exact Mass
231.005890
SMILES
CN(C)CC1=C(C=C(C=C1)Br)F
InChI
InChI=1S/C9H11BrFN/c1-12(2)6-7-3-4-8(10)5-9(7)11/h3-5H,6H2,1-2H3
InChIKey
RVBVGSSIQVBEDT-UHFFFAOYSA-N
Synonyms
(4-Bromo-2-fluoro-benzyl)-dimethyl-amine 1-(4-bromo-2-fluorophenyl)-N,N-dimethylmethanamine MFCD06795894 (4-bromo-2-fluorophenyl)-N,N-dimethylmethanamine BenzeneMethanaMine, 4-broMo-2-fluoro-N,N-diMethyl-

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
51.49
TPSA
3.24

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
2.5
Consensus LogP
2.5
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.25

Drug-likeness / Medicinal Chemistry

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

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