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

C15H19ClFNO — CID 103042616

IUPAC1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone
SMILESNCC1CCC(C(=O)Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClFNO/c16-13-7-11(3-6-14(13)17)8-15(19)12-4-1-10(9-18)2-5-12/h3,6-7,10,12H,1-2,4-5,8-9,18H2
InChIKeyPFKAEHNHRFNDEV-UHFFFAOYSA-N
MW283.77 g/mol
LogP3.36
Rot. Bonds4

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

1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone (PubChem CID 103042616) has the molecular formula C15H19ClFNO and a molecular weight of 283.77 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone
PubChem CID103042616
Molecular FormulaC15H19ClFNO
Molecular Weight283.77 g/mol
Exact Mass283.11
IUPAC Name1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone
SMILESNCC1CCC(C(=O)Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClFNO/c16-13-7-11(3-6-14(13)17)8-15(19)12-4-1-10(9-18)2-5-12/h3,6-7,10,12H,1-2,4-5,8-9,18H2
InChIKeyPFKAEHNHRFNDEV-UHFFFAOYSA-N
XLogP3.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.77
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone (CID 103042616) is 1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone is NCC1CCC(C(=O)Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone?
The InChIKey is PFKAEHNHRFNDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO/c16-13-7-11(3-6-14(13)17)8-15(19)12-4-1-10(9-18)2-5-12/h3,6-7,10,12H,1-2,4-5,8-9,18H2.
What are the key properties of 1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone?
1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone has a molecular weight of 283.77 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)cyclohexyl]-2-(3-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 103042616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).