(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride

C10H12BrClFN — CID 171221316

IUPAC(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccc(Br)c(F)c1.Cl
InChIInChI=1S/C10H11BrFN.ClH/c1-2-3-10(13)7-4-5-8(11)9(12)6-7;/h2,4-6,10H,1,3,13H2;1H/t10-;/m0./s1
InChIKeyCRIZULGALDWCKO-PPHPATTJSA-N
MW280.57 g/mol
LogP3.59
Rot. Bonds3

About (1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride

(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171221316) has the molecular formula C10H12BrClFN and a molecular weight of 280.57 g/mol. Its IUPAC name is (1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride
PubChem CID171221316
Molecular FormulaC10H12BrClFN
Molecular Weight280.57 g/mol
Exact Mass278.98
IUPAC Name(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccc(Br)c(F)c1.Cl
InChIInChI=1S/C10H11BrFN.ClH/c1-2-3-10(13)7-4-5-8(11)9(12)6-7;/h2,4-6,10H,1,3,13H2;1H/t10-;/m0./s1
InChIKeyCRIZULGALDWCKO-PPHPATTJSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride 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

(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine
CID 130682495
(1S)-1-(4-bromo-3-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171201771
5-(1-aminobut-3-enyl)-2-bromophenol
CID 130043206
(1S)-1-(4-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272750
(1S)-1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine
CID 130641131
1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine
CID 112693549
1-(3-bromo-4-methylphenyl)but-3-en-1-amine
CID 112693680
1-(3-bromo-4-chlorophenyl)but-3-en-1-amine
CID 79016120
(1S)-1-(4-bromo-3-fluorophenyl)butan-1-amine
CID 130730633
(1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine
CID 131051848
(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile
CID 131054714
(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride (CID 171221316) is (1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride is C=CC[C@H](N)c1ccc(Br)c(F)c1.Cl.
What is the InChIKey of (1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is CRIZULGALDWCKO-PPHPATTJSA-N. The full InChI is InChI=1S/C10H11BrFN.ClH/c1-2-3-10(13)7-4-5-8(11)9(12)6-7;/h2,4-6,10H,1,3,13H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride?
(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 280.57 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171221316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).