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

C16H23BrFN — CID 63401105

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCC(N)C(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C16H23BrFN/c1-10(2)12-4-6-16(19)13(9-12)7-11-3-5-15(18)14(17)8-11/h3,5,8,10,12-13,16H,4,6-7,9,19H2,1-2H3
InChIKeyMXCNHLNQNITPDG-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.53
Rot. Bonds3

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

2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine (PubChem CID 63401105) has the molecular formula C16H23BrFN and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
PubChem CID63401105
Molecular FormulaC16H23BrFN
Molecular Weight328.27 g/mol
Exact Mass327.10
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCC(N)C(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C16H23BrFN/c1-10(2)12-4-6-16(19)13(9-12)7-11-3-5-15(18)14(17)8-11/h3,5,8,10,12-13,16H,4,6-7,9,19H2,1-2H3
InChIKeyMXCNHLNQNITPDG-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine (CID 63401105) is 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine is CC(C)C1CCC(N)C(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine?
The InChIKey is MXCNHLNQNITPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN/c1-10(2)12-4-6-16(19)13(9-12)7-11-3-5-15(18)14(17)8-11/h3,5,8,10,12-13,16H,4,6-7,9,19H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine?
2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine has a molecular weight of 328.27 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 63401105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).