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CAS 1159883-05-2 1-(4-fluorophenyl)but-3-en-1-aMine molecular structure lightbox
CAS RN: 1159883-05-2

1-(4-fluorophenyl)but-3-en-1-aMine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260629 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1159883-05-2
  • Purity/Analytical Methods: >99.0%
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1159883-05-2 / 1-(4-fluorophenyl)but-3-en-1-amine

1-(4-fluorophenyl)but-3-en-1-amine | MFCD14653186 | Benzenemethanamine, 4-fluoro-alpha-2-propen-1-yl-

Standard CAS: 1159883-05-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1159883-05-2
Multi CAS
No
Molecular Formula
C10H12FN
Molecular Weight
165.210000
Exact Mass
165.095378
SMILES
C=CCC(C1=CC=C(C=C1)F)N
InChI
InChI=1S/C10H12FN/c1-2-3-10(12)8-4-6-9(11)7-5-8/h2,4-7,10H,1,3,12H2
InChIKey
NLXGUZPOWJQRTI-UHFFFAOYSA-N
Synonyms
1-(4-fluorophenyl)but-3-en-1-amine MFCD14653186 Benzenemethanamine, 4-fluoro-alpha-2-propen-1-yl- SCHEMBL5428734 DTXSID00696765

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.14
TPSA
26.02

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2
Consensus LogP
2.17
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.02

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
2

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