2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine

C12H15BrFN — CID 67025274

IUPAC2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine
SMILESC=C(C)CC(C)(N)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFN/c1-8(2)7-12(3,15)9-4-5-11(14)10(13)6-9/h4-6H,1,7,15H2,2-3H3
InChIKeyPSCPSUWQEWUKCX-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.73
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine

2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine (PubChem CID 67025274) has the molecular formula C12H15BrFN and a molecular weight of 272.16 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine
PubChem CID67025274
Molecular FormulaC12H15BrFN
Molecular Weight272.16 g/mol
Exact Mass271.04
IUPAC Name2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine
SMILESC=C(C)CC(C)(N)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFN/c1-8(2)7-12(3,15)9-4-5-11(14)10(13)6-9/h4-6H,1,7,15H2,2-3H3
InChIKeyPSCPSUWQEWUKCX-UHFFFAOYSA-N
XLogP3.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 15061891
2-(4-Bromophenyl)propan-2-amine
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CID 73838
Phenethylamine, o-bromo-alpha,alpha-dimethyl-, hydrochloride
CID 116476
(S)-1-(3-bromophenyl)ethanamine
CID 9952938
1-(2-Bromophenyl)cyclopropanamine
CID 10921794
(R)-1-(3-bromophenyl)ethanamine
CID 22831503
1-(4-Bromophenyl)cyclopropanamine
CID 18710195
cis-(1S,2R)-2-(3-bromophenyl)-1-ethylcyclopropan-1-amine;hydrochloride
CID 118730221
cis-(1S,2R)-2-(4-bromo-3-fluorophenyl)-1-ethylcyclopropan-1-amine;hydrochloride
CID 118732678
1-(4-Fluorophenyl)-1-methylethylamine
CID 13025665
2-(2-Fluorophenyl)propan-2-amine
CID 13569520

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine (CID 67025274) is 2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine is C=C(C)CC(C)(N)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine?
The InChIKey is PSCPSUWQEWUKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN/c1-8(2)7-12(3,15)9-4-5-11(14)10(13)6-9/h4-6H,1,7,15H2,2-3H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine?
2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine has a molecular weight of 272.16 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-2-amine is sourced from PubChem (CID 67025274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).