1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one

C16H17FN2O — CID 96668427

IUPAC1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one
SMILESCc1ccc(C(=O)CCNc2ccccc2F)cc1N
InChIInChI=1S/C16H17FN2O/c1-11-6-7-12(10-14(11)18)16(20)8-9-19-15-5-3-2-4-13(15)17/h2-7,10,19H,8-9,18H2,1H3
InChIKeyHNWOVJVRKJFKAD-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.40
Rot. Bonds5

About 1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one

1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one (PubChem CID 96668427) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one
PubChem CID96668427
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one
SMILESCc1ccc(C(=O)CCNc2ccccc2F)cc1N
InChIInChI=1S/C16H17FN2O/c1-11-6-7-12(10-14(11)18)16(20)8-9-19-15-5-3-2-4-13(15)17/h2-7,10,19H,8-9,18H2,1H3
InChIKeyHNWOVJVRKJFKAD-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-(2-fluoroanilino)propan-1-one
CID 94281167
1-(3-amino-4-methylphenyl)-2-(2-methylanilino)ethanone
CID 82482003
CID 56652210
CID 56652210
1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one
CID 98014784
N-(2,4-dimethylphenyl)-3-(2-fluoroanilino)propanamide
CID 109035088
1-(3-amino-4-methylphenyl)-2-(3-fluoroanilino)ethanone
CID 82483415
1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one
CID 82136060
tert-butyl 3-(2-fluoroanilino)propanoate
CID 19023587
1-(3-amino-4-methylphenyl)-2-(5-chloro-2-fluorophenyl)ethanone
CID 103052274
3-(2-fluoroanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 109019162
1-(3-amino-4-methylphenyl)-2-(3-chloro-4-fluorophenyl)ethanone
CID 103042493
3-(2-fluoroanilino)-N-(4-methylphenyl)propanamide
CID 109034353

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one?
The IUPAC name of 1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one (CID 96668427) is 1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one is Cc1ccc(C(=O)CCNc2ccccc2F)cc1N.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one?
The InChIKey is HNWOVJVRKJFKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-11-6-7-12(10-14(11)18)16(20)8-9-19-15-5-3-2-4-13(15)17/h2-7,10,19H,8-9,18H2,1H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one?
1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one has a molecular weight of 272.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-3-(2-fluoroanilino)propan-1-one is sourced from PubChem (CID 96668427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).