1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone

C14H16F3NO — CID 114225535

IUPAC1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESNc1ccc(C(=O)CC2CCCC(F)(F)C2)cc1F
InChIInChI=1S/C14H16F3NO/c15-11-7-10(3-4-12(11)18)13(19)6-9-2-1-5-14(16,17)8-9/h3-4,7,9H,1-2,5-6,8,18H2
InChIKeyUYIDQOFXPBCPPM-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.81
Rot. Bonds3

About 1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone

1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone (PubChem CID 114225535) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
PubChem CID114225535
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESNc1ccc(C(=O)CC2CCCC(F)(F)C2)cc1F
InChIInChI=1S/C14H16F3NO/c15-11-7-10(3-4-12(11)18)13(19)6-9-2-1-5-14(16,17)8-9/h3-4,7,9H,1-2,5-6,8,18H2
InChIKeyUYIDQOFXPBCPPM-UHFFFAOYSA-N
XLogP3.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224634
1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225591
1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224567
1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
CID 114225537
1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224650
2-(3,3-difluorocyclohexyl)-1-(3-fluoro-2-pyridinyl)ethanone
CID 114224626
4-amino-N-(2-cyclohexylethyl)-3-fluorobenzamide
CID 62680038
1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225680
4-amino-N-(cyclobutylmethyl)-3-fluoro-N-methylbenzamide
CID 62862148
2-(3,3-difluorocyclopentyl)-1-thiophen-3-ylethanone
CID 130487424
2-cycloheptyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291304
(4-amino-3-fluorophenyl)-(1-methylcyclohexyl)methanone
CID 106829172

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The IUPAC name of 1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone (CID 114225535) is 1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone.
What is the SMILES notation for 1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The canonical SMILES for 1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone is Nc1ccc(C(=O)CC2CCCC(F)(F)C2)cc1F.
What is the InChIKey of 1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The InChIKey is UYIDQOFXPBCPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c15-11-7-10(3-4-12(11)18)13(19)6-9-2-1-5-14(16,17)8-9/h3-4,7,9H,1-2,5-6,8,18H2.
What are the key properties of 1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone has a molecular weight of 271.28 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone is sourced from PubChem (CID 114225535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).