1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine

C16H23BrFN — CID 107450204

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCCC(N)(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C16H23BrFN/c1-11(2)12-4-3-7-16(19,9-12)10-13-5-6-14(17)8-15(13)18/h5-6,8,11-12H,3-4,7,9-10,19H2,1-2H3
InChIKeyAPWNPYNYMIPKJI-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.67
Rot. Bonds3

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine

1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine (PubChem CID 107450204) has the molecular formula C16H23BrFN and a molecular weight of 328.27 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
PubChem CID107450204
Molecular FormulaC16H23BrFN
Molecular Weight328.27 g/mol
Exact Mass327.10
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCCC(N)(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C16H23BrFN/c1-11(2)12-4-3-7-16(19,9-12)10-13-5-6-14(17)8-15(13)18/h5-6,8,11-12H,3-4,7,9-10,19H2,1-2H3
InChIKeyAPWNPYNYMIPKJI-UHFFFAOYSA-N
XLogP4.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine (CID 107450204) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine is CC(C)C1CCCC(N)(Cc2ccc(Br)cc2F)C1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine?
The InChIKey is APWNPYNYMIPKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN/c1-11(2)12-4-3-7-16(19,9-12)10-13-5-6-14(17)8-15(13)18/h5-6,8,11-12H,3-4,7,9-10,19H2,1-2H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine?
1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine has a molecular weight of 328.27 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 107450204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).