[4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone

C14H17F2NO — CID 116592503

IUPAC[4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone
SMILESNCC1CCC(C(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C14H17F2NO/c15-12-5-11(6-13(16)7-12)14(18)10-3-1-9(8-17)2-4-10/h5-7,9-10H,1-4,8,17H2
InChIKeyCTDQLWDAOUWUMF-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.91
Rot. Bonds3

About [4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone

[4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone (PubChem CID 116592503) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone
PubChem CID116592503
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name[4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone
SMILESNCC1CCC(C(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C14H17F2NO/c15-12-5-11(6-13(16)7-12)14(18)10-3-1-9(8-17)2-4-10/h5-7,9-10H,1-4,8,17H2
InChIKeyCTDQLWDAOUWUMF-UHFFFAOYSA-N
XLogP2.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone?
The IUPAC name of [4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone (CID 116592503) is [4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone.
What is the SMILES notation for [4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone?
The canonical SMILES for [4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone is NCC1CCC(C(=O)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of [4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone?
The InChIKey is CTDQLWDAOUWUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c15-12-5-11(6-13(16)7-12)14(18)10-3-1-9(8-17)2-4-10/h5-7,9-10H,1-4,8,17H2.
What are the key properties of [4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone?
[4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone has a molecular weight of 253.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 116592503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).