(1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine

C10H11BrFN — CID 131051848

IUPAC(1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc(F)cc(Br)c1
InChIInChI=1S/C10H11BrFN/c1-2-3-10(13)7-4-8(11)6-9(12)5-7/h2,4-6,10H,1,3,13H2/t10-/m0/s1
InChIKeyVRPPKXOGFUFGJR-JTQLQIEISA-N
MW244.11 g/mol
LogP3.16
Rot. Bonds3

About (1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine

(1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine (PubChem CID 131051848) has the molecular formula C10H11BrFN and a molecular weight of 244.11 g/mol. Its IUPAC name is (1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine
PubChem CID131051848
Molecular FormulaC10H11BrFN
Molecular Weight244.11 g/mol
Exact Mass243.01
IUPAC Name(1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc(F)cc(Br)c1
InChIInChI=1S/C10H11BrFN/c1-2-3-10(13)7-4-8(11)6-9(12)5-7/h2,4-6,10H,1,3,13H2/t10-/m0/s1
InChIKeyVRPPKXOGFUFGJR-JTQLQIEISA-N
XLogP3.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dibromophenyl)but-3-en-1-amine
CID 103693293
(1S)-1-(3-bromo-5-fluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171223529
(2R)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol
CID 66514747
(1S)-1-(3-bromophenyl)but-3-en-1-amine
CID 50999165
1-(3-bromo-5-fluorophenyl)pent-4-en-2-amine
CID 116660348
(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171221316
1-(3-bromo-5-fluorophenyl)but-3-enyl formate
CID 140936905
1-(3-bromo-5-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 66423671
(1S)-1-(3-bromo-5-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171223503
(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine
CID 130682495
(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride
CID 171260409
(1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171223533

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine (CID 131051848) is (1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine is C=CC[C@H](N)c1cc(F)cc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine?
The InChIKey is VRPPKXOGFUFGJR-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11BrFN/c1-2-3-10(13)7-4-8(11)6-9(12)5-7/h2,4-6,10H,1,3,13H2/t10-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine?
(1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine has a molecular weight of 244.11 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine is sourced from PubChem (CID 131051848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).