1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone

C16H18F5NO — CID 141123025

IUPAC1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone
SMILESCC(NC1CCC(C(=O)C(F)(F)F)CC1)c1cc(F)ccc1F
InChIInChI=1S/C16H18F5NO/c1-9(13-8-11(17)4-7-14(13)18)22-12-5-2-10(3-6-12)15(23)16(19,20)21/h4,7-10,12,22H,2-3,5-6H2,1H3
InChIKeyAMXQQAHNKWDONB-UHFFFAOYSA-N
MW335.32 g/mol
LogP4.31
Rot. Bonds4

About 1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone

1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone (PubChem CID 141123025) has the molecular formula C16H18F5NO and a molecular weight of 335.32 g/mol. Its IUPAC name is 1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone
PubChem CID141123025
Molecular FormulaC16H18F5NO
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone
SMILESCC(NC1CCC(C(=O)C(F)(F)F)CC1)c1cc(F)ccc1F
InChIInChI=1S/C16H18F5NO/c1-9(13-8-11(17)4-7-14(13)18)22-12-5-2-10(3-6-12)15(23)16(19,20)21/h4,7-10,12,22H,2-3,5-6H2,1H3
InChIKeyAMXQQAHNKWDONB-UHFFFAOYSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S)-1-(cyclopropylamino)ethyl]-4-fluorophenol
CID 97050878
2-[(1R)-1-(cyclopropylamino)ethyl]-4-fluorophenol
CID 97050879
N-[1-(2,5-difluorophenyl)ethyl]-1-(2-methylpropyl)piperidin-4-amine
CID 103776807
4-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 122034889
N-[1-(2,5-difluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 43628813
2-(cyclopropylamino)-N-[1-(2,5-difluorophenyl)ethyl]acetamide
CID 60843573
tert-butyl N-[3-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]carbamate
CID 113247871
2-(cyclopropylamino)-2-(2,5-difluorophenyl)acetamide
CID 60796305
N-[1-(2,5-difluorophenyl)ethyl]-1-methylpyrrolidin-3-amine
CID 54949716
2-(cyclopropylamino)-1-(2,5-difluorophenyl)-3-methylbutan-1-ol
CID 82316233
N-[1-(4-fluoro-2-methylphenyl)ethyl]cyclopropanamine
CID 130625932
N-[1-(2,4-difluorophenyl)ethyl]-4-methylcyclohexan-1-amine
CID 43081227

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone (CID 141123025) is 1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone is CC(NC1CCC(C(=O)C(F)(F)F)CC1)c1cc(F)ccc1F.
What is the InChIKey of 1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone?
The InChIKey is AMXQQAHNKWDONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5NO/c1-9(13-8-11(17)4-7-14(13)18)22-12-5-2-10(3-6-12)15(23)16(19,20)21/h4,7-10,12,22H,2-3,5-6H2,1H3.
What are the key properties of 1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone?
1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone has a molecular weight of 335.32 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 141123025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).