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

C14H16F3NO — CID 114225591

IUPAC1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESNc1c(F)cccc1C(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H16F3NO/c15-11-5-1-4-10(13(11)18)12(19)7-9-3-2-6-14(16,17)8-9/h1,4-5,9H,2-3,6-8,18H2
InChIKeyUNMYPZRZDDUNNK-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.81
Rot. Bonds3

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

1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone (PubChem CID 114225591) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
PubChem CID114225591
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESNc1c(F)cccc1C(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H16F3NO/c15-11-5-1-4-10(13(11)18)12(19)7-9-3-2-6-14(16,17)8-9/h1,4-5,9H,2-3,6-8,18H2
InChIKeyUNMYPZRZDDUNNK-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'}

Analyze 1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-amino-3-fluorophenyl)-2-cyclohexylethanone
CID 116597683
2-(3,3-difluorocyclohexyl)-1-(3-fluoro-2-pyridinyl)ethanone
CID 114224626
1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225535
1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224650
1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224634
1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224567
1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225680
2-amino-3-fluoro-N-[(1-methylsulfanylcyclobutyl)methyl]benzamide
CID 114116099
N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline
CID 114259853
2-amino-N-cyclohexyl-3-fluorobenzamide
CID 55099758
1-(2-amino-3-fluorophenyl)but-3-yn-1-one
CID 116597523
1-(1-benzofuran-3-yl)-2-(3,3-difluorocyclopentyl)ethanone
CID 114224631

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The IUPAC name of 1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone (CID 114225591) is 1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone.
What is the SMILES notation for 1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The canonical SMILES for 1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone is Nc1c(F)cccc1C(=O)CC1CCCC(F)(F)C1.
What is the InChIKey of 1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The InChIKey is UNMYPZRZDDUNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c15-11-5-1-4-10(13(11)18)12(19)7-9-3-2-6-14(16,17)8-9/h1,4-5,9H,2-3,6-8,18H2.
What are the key properties of 1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
1-(2-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-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone is sourced from PubChem (CID 114225591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).