1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone

C14H17F2NO — CID 114225537

IUPAC1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
SMILESCc1ccc(C(=O)CC2CCC(F)(F)C2)cc1N
InChIInChI=1S/C14H17F2NO/c1-9-2-3-11(7-12(9)17)13(18)6-10-4-5-14(15,16)8-10/h2-3,7,10H,4-6,8,17H2,1H3
InChIKeyFGPCGKXZYWSGHO-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.59
Rot. Bonds3

About 1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone

1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone (PubChem CID 114225537) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
PubChem CID114225537
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
SMILESCc1ccc(C(=O)CC2CCC(F)(F)C2)cc1N
InChIInChI=1S/C14H17F2NO/c1-9-2-3-11(7-12(9)17)13(18)6-10-4-5-14(15,16)8-10/h2-3,7,10H,4-6,8,17H2,1H3
InChIKeyFGPCGKXZYWSGHO-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
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-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
CID 114224654
1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225535
2-(3,3-difluorocyclopentyl)-1-thiophen-3-ylethanone
CID 130487424
1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one
CID 10491537
1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224634
2-(3,3-difluorocyclopentyl)-1-thiophen-2-ylethanone
CID 130487423
1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224567
1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one
CID 98014784
1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 116550972
3-amino-N-(3,3-dimethylcyclopentyl)-4-methylbenzamide
CID 114542653
1-(3,3-difluorocyclopentyl)-3-methylbutan-2-one
CID 126974544
1-(3-amino-4-methylphenyl)-3-[cyclohexyl(methyl)amino]propan-1-one
CID 82136057

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone?
The IUPAC name of 1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone (CID 114225537) is 1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone is Cc1ccc(C(=O)CC2CCC(F)(F)C2)cc1N.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone?
The InChIKey is FGPCGKXZYWSGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-9-2-3-11(7-12(9)17)13(18)6-10-4-5-14(15,16)8-10/h2-3,7,10H,4-6,8,17H2,1H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone?
1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone has a molecular weight of 253.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone is sourced from PubChem (CID 114225537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).