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

C12H17BrFN — CID 97357883

IUPAC(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@@H](C)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFN/c1-8(2)9(3)15-7-10-4-5-11(13)12(14)6-10/h4-6,8-9,15H,7H2,1-3H3/t9-/m1/s1
InChIKeyDERGQKLUSZSIEX-SECBINFHSA-N
MW274.18 g/mol
LogP3.72
Rot. Bonds4

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

(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine (PubChem CID 97357883) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is (2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
PubChem CID97357883
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC Name(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@@H](C)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFN/c1-8(2)9(3)15-7-10-4-5-11(13)12(14)6-10/h4-6,8-9,15H,7H2,1-3H3/t9-/m1/s1
InChIKeyDERGQKLUSZSIEX-SECBINFHSA-N
XLogP3.72
TPSA12.03 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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 81436611
N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
CID 66472384
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 81436285
N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 81436383
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
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
N-[(4-bromo-3-fluorophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 81436061
N-[(4-bromo-3-fluorophenyl)methyl]-1-(2,6-difluorophenyl)propan-2-amine
CID 81432181
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81436844
2-[(4-bromo-3-fluorophenyl)methylamino]-N-methylpropanamide
CID 81002150
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine (CID 97357883) is (2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine is CC(C)[C@@H](C)NCc1ccc(Br)c(F)c1.
What is the InChIKey of (2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine?
The InChIKey is DERGQKLUSZSIEX-SECBINFHSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-8(2)9(3)15-7-10-4-5-11(13)12(14)6-10/h4-6,8-9,15H,7H2,1-3H3/t9-/m1/s1.
What are the key properties of (2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine?
(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine has a molecular weight of 274.18 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 97357883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).