1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone

C16H21ClFNO — CID 103042652

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone
SMILESCC1CCC(CN)(C(=O)Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClFNO/c1-11-4-6-16(10-19,7-5-11)15(20)9-12-2-3-14(18)13(17)8-12/h2-3,8,11H,4-7,9-10,19H2,1H3
InChIKeyUHHXSPHQQFMVIV-UHFFFAOYSA-N
MW297.80 g/mol
LogP3.75
Rot. Bonds4

About 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone (PubChem CID 103042652) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone
PubChem CID103042652
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone
SMILESCC1CCC(CN)(C(=O)Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClFNO/c1-11-4-6-16(10-19,7-5-11)15(20)9-12-2-3-14(18)13(17)8-12/h2-3,8,11H,4-7,9-10,19H2,1H3
InChIKeyUHHXSPHQQFMVIV-UHFFFAOYSA-N
XLogP3.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone (CID 103042652) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone is CC1CCC(CN)(C(=O)Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone?
The InChIKey is UHHXSPHQQFMVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-11-4-6-16(10-19,7-5-11)15(20)9-12-2-3-14(18)13(17)8-12/h2-3,8,11H,4-7,9-10,19H2,1H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone?
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone has a molecular weight of 297.80 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 103042652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).