3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine

C12H17BrFN — CID 61000121

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine
SMILESCCC(Cc1ccc(Br)cc1F)C(C)N
InChIInChI=1S/C12H17BrFN/c1-3-9(8(2)15)6-10-4-5-11(13)7-12(10)14/h4-5,7-9H,3,6,15H2,1-2H3
InChIKeyKNZHMVAIAJQFLP-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.50
Rot. Bonds4

About 3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine

3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine (PubChem CID 61000121) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine
PubChem CID61000121
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine
SMILESCCC(Cc1ccc(Br)cc1F)C(C)N
InChIInChI=1S/C12H17BrFN/c1-3-9(8(2)15)6-10-4-5-11(13)7-12(10)14/h4-5,7-9H,3,6,15H2,1-2H3
InChIKeyKNZHMVAIAJQFLP-UHFFFAOYSA-N
XLogP3.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-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-(4-bromo-2-fluorophenyl)-3-ethylpentan-2-ol
CID 65148579
(2S)-1-(4-bromo-2-fluorophenyl)butan-2-ol
CID 94505320
3-[(2-fluorophenyl)methyl]pentan-2-amine
CID 60999151
1-(4-bromo-2-fluorophenyl)-3-ethylheptan-2-ol
CID 115788477
2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
CID 55082719
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpentan-2-amine
CID 63842766
3-(4-bromo-2-fluorophenyl)propane-1,2-diamine;hydrochloride
CID 170892207
2-(4-bromo-2-fluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 115844396
4-bromo-2-fluoro-1-(2-methylhexyl)benzene
CID 174421477
1-(4-bromo-2-fluorophenyl)-3-methoxypentan-2-ol
CID 116710912
1-(4-bromo-2-fluorophenyl)-N-propylpropan-2-amine
CID 62601740
2-(4-bromo-2-fluorophenyl)-1-(5-ethylfuran-2-yl)ethanamine
CID 115844529

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine (CID 61000121) is 3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine is CCC(Cc1ccc(Br)cc1F)C(C)N.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine?
The InChIKey is KNZHMVAIAJQFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-3-9(8(2)15)6-10-4-5-11(13)7-12(10)14/h4-5,7-9H,3,6,15H2,1-2H3.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine?
3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine has a molecular weight of 274.18 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine is sourced from PubChem (CID 61000121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).