3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine

C13H19BrFN — CID 62915813

IUPAC3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine
SMILESCC(C)C(Cc1cc(F)ccc1Br)C(C)N
InChIInChI=1S/C13H19BrFN/c1-8(2)12(9(3)16)7-10-6-11(15)4-5-13(10)14/h4-6,8-9,12H,7,16H2,1-3H3
InChIKeyZHXZPWWXXKFWOY-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.75
Rot. Bonds4

About 3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine

3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine (PubChem CID 62915813) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine
PubChem CID62915813
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine
SMILESCC(C)C(Cc1cc(F)ccc1Br)C(C)N
InChIInChI=1S/C13H19BrFN/c1-8(2)12(9(3)16)7-10-6-11(15)4-5-13(10)14/h4-6,8-9,12H,7,16H2,1-3H3
InChIKeyZHXZPWWXXKFWOY-UHFFFAOYSA-N
XLogP3.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
3-[(2-chloro-5-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 102616760
1-(2-bromo-5-fluorophenyl)-5-methylhexan-2-amine
CID 62604665
1-(2-bromo-5-fluorophenyl)pentan-2-amine
CID 62601078
4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine
CID 79087890
2-(2-bromo-5-fluorophenyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 115843812
1-(2-bromo-5-fluorophenyl)-4-methylpentan-2-ol
CID 62606118
1-(2-bromo-5-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62599843
1-[(2-bromo-5-fluorophenyl)methylsulfanyl]propan-2-amine
CID 66217735
1-(2-bromo-5-fluorophenyl)-3-methoxypentan-2-amine
CID 116715046
2-(2-bromo-5-fluorophenyl)-1-(1-methylcyclopentyl)ethanamine
CID 115843507
4-(2-bromo-5-fluorophenyl)-3-methyl-N-propylbutan-2-amine
CID 54891354

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine (CID 62915813) is 3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine is CC(C)C(Cc1cc(F)ccc1Br)C(C)N.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine?
The InChIKey is ZHXZPWWXXKFWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-8(2)12(9(3)16)7-10-6-11(15)4-5-13(10)14/h4-6,8-9,12H,7,16H2,1-3H3.
What are the key properties of 3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine?
3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine has a molecular weight of 288.20 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine is sourced from PubChem (CID 62915813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).