[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol

C16H23BrFNO — CID 81440704

IUPAC[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol
SMILESCC1(C)CCC(CN)(C(O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C16H23BrFNO/c1-15(2)5-7-16(10-19,8-6-15)14(20)11-3-4-12(17)13(18)9-11/h3-4,9,14,20H,5-8,10,19H2,1-2H3
InChIKeyOIHCRGJBYZVXHL-UHFFFAOYSA-N
MW344.27 g/mol
LogP4.17
Rot. Bonds3

About [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol

[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol (PubChem CID 81440704) has the molecular formula C16H23BrFNO and a molecular weight of 344.27 g/mol. Its IUPAC name is [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol
PubChem CID81440704
Molecular FormulaC16H23BrFNO
Molecular Weight344.27 g/mol
Exact Mass343.09
IUPAC Name[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol
SMILESCC1(C)CCC(CN)(C(O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C16H23BrFNO/c1-15(2)5-7-16(10-19,8-6-15)14(20)11-3-4-12(17)13(18)9-11/h3-4,9,14,20H,5-8,10,19H2,1-2H3
InChIKeyOIHCRGJBYZVXHL-UHFFFAOYSA-N
XLogP4.17
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol?
The IUPAC name of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol (CID 81440704) is [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol.
What is the SMILES notation for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol?
The canonical SMILES for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol is CC1(C)CCC(CN)(C(O)c2ccc(Br)c(F)c2)CC1.
What is the InChIKey of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol?
The InChIKey is OIHCRGJBYZVXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO/c1-15(2)5-7-16(10-19,8-6-15)14(20)11-3-4-12(17)13(18)9-11/h3-4,9,14,20H,5-8,10,19H2,1-2H3.
What are the key properties of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol?
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol has a molecular weight of 344.27 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol is sourced from PubChem (CID 81440704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).