1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone

C14H17F2NO — CID 116557426

IUPAC1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone
SMILESNC1CCC(C(=O)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H17F2NO/c15-12-6-1-9(7-13(12)16)8-14(18)10-2-4-11(17)5-3-10/h1,6-7,10-11H,2-5,8,17H2
InChIKeyRXMBTLWCQNOWDF-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.59
Rot. Bonds3

About 1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone

1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone (PubChem CID 116557426) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone
PubChem CID116557426
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone
SMILESNC1CCC(C(=O)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H17F2NO/c15-12-6-1-9(7-13(12)16)8-14(18)10-2-4-11(17)5-3-10/h1,6-7,10-11H,2-5,8,17H2
InChIKeyRXMBTLWCQNOWDF-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-difluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 82920497
1-(4-aminocyclohexyl)-2-(3-fluorophenyl)ethanone
CID 116557206
1-(3-aminocyclopentyl)-2-(3-bromo-4-fluorophenyl)ethanone
CID 116587183
2-(4-chloro-3-fluorophenyl)-1-cyclopropylethanone
CID 107883911
1-(4-aminocyclohexyl)-2-(4-hydroxyphenyl)ethanone
CID 116557390
3-amino-N-[(3,4-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 66009834
1-(4-aminocyclohexyl)-2-(2,4-dichlorophenyl)ethanone
CID 116557220
1-(4-aminooxolan-3-yl)-2-(3,4-difluorophenyl)ethanone
CID 116587594
2-(3-chloro-4-fluorophenyl)-1-cyclohexylethanone
CID 103039315
2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone
CID 107883999
2-(4-chloro-3-fluorophenyl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 107890896
1-(4-aminocyclohexyl)-2-thiophen-3-ylethanone
CID 116557404

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone (CID 116557426) is 1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone is NC1CCC(C(=O)Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone?
The InChIKey is RXMBTLWCQNOWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c15-12-6-1-9(7-13(12)16)8-14(18)10-2-4-11(17)5-3-10/h1,6-7,10-11H,2-5,8,17H2.
What are the key properties of 1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone?
1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone has a molecular weight of 253.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 116557426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).