3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine

C13H19BrFN — CID 84814431

IUPAC3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine
SMILESCc1ccc(Br)c(F)c1C(CCN)C(C)C
InChIInChI=1S/C13H19BrFN/c1-8(2)10(6-7-16)12-9(3)4-5-11(14)13(12)15/h4-5,8,10H,6-7,16H2,1-3H3
InChIKeyCSWQLBCTYSLNIY-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.99
Rot. Bonds4

About 3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine

3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine (PubChem CID 84814431) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine
PubChem CID84814431
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine
SMILESCc1ccc(Br)c(F)c1C(CCN)C(C)C
InChIInChI=1S/C13H19BrFN/c1-8(2)10(6-7-16)12-9(3)4-5-11(14)13(12)15/h4-5,8,10H,6-7,16H2,1-3H3
InChIKeyCSWQLBCTYSLNIY-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-chloro-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine
CID 84802310
2-(3-bromo-2-fluoro-6-methylphenyl)propan-1-amine
CID 84803107
3-amino-1-(3-bromo-2-fluoro-6-methylphenyl)propan-1-ol
CID 84806995
2-(3-bromo-2,6-difluorophenyl)propan-1-amine
CID 106943854
2-(1-amino-3-methylbutan-2-yl)-6-bromo-3-methylphenol
CID 83903850
2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol
CID 84791489
3-amino-3-(3-bromo-2-fluoro-6-methylphenyl)propanoic acid
CID 84810828
2-(2-bromo-3-fluoro-6-methylphenyl)propan-1-amine
CID 117367099
3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine
CID 84814432
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
3-(3-bromo-2-fluoro-6-methylphenyl)propan-1-amine
CID 84803102
(1R)-1-(3-bromo-2,6-difluorophenyl)-4-methylpentan-1-amine
CID 171205160

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine?
The IUPAC name of 3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine (CID 84814431) is 3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine.
What is the SMILES notation for 3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine?
The canonical SMILES for 3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine is Cc1ccc(Br)c(F)c1C(CCN)C(C)C.
What is the InChIKey of 3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine?
The InChIKey is CSWQLBCTYSLNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-8(2)10(6-7-16)12-9(3)4-5-11(14)13(12)15/h4-5,8,10H,6-7,16H2,1-3H3.
What are the key properties of 3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine?
3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine has a molecular weight of 288.20 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine is sourced from PubChem (CID 84814431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).