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

C13H19BrFN — CID 81436383

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine
SMILESCC(C)CC(C)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFN/c1-9(2)6-10(3)16-8-11-4-5-12(14)13(15)7-11/h4-5,7,9-10,16H,6,8H2,1-3H3
InChIKeyBBACSZPCDOCHPC-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.11
Rot. Bonds5

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

N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine (PubChem CID 81436383) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine
PubChem CID81436383
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine
SMILESCC(C)CC(C)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFN/c1-9(2)6-10(3)16-8-11-4-5-12(14)13(15)7-11/h4-5,7,9-10,16H,6,8H2,1-3H3
InChIKeyBBACSZPCDOCHPC-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 43371868
N-[(4-bromo-3-fluorophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 81436061
3-[(4-bromo-3-fluorophenyl)methylamino]butan-1-ol
CID 81002994
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103779657
(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 97357883
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
CID 81431276
N-[(4-bromo-3-fluorophenyl)methyl]-1-(2,6-difluorophenyl)propan-2-amine
CID 81432181
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 81436611
N-[(4-bromo-3-fluorophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 81002797
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81436844
2-[(4-bromo-3-fluorophenyl)methylamino]-N-methylpropanamide
CID 81002150

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine (CID 81436383) is N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine is CC(C)CC(C)NCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine?
The InChIKey is BBACSZPCDOCHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-9(2)6-10(3)16-8-11-4-5-12(14)13(15)7-11/h4-5,7,9-10,16H,6,8H2,1-3H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine has a molecular weight of 288.20 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine is sourced from PubChem (CID 81436383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).