1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone

C14H12ClFN2O — CID 104612312

IUPAC1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone
SMILESCC(=O)c1cc(Nc2ccc(F)c(Cl)c2)ccc1N
InChIInChI=1S/C14H12ClFN2O/c1-8(19)11-6-9(3-5-14(11)17)18-10-2-4-13(16)12(15)7-10/h2-7,18H,17H2,1H3
InChIKeyZDKIPNQVPKRWLF-UHFFFAOYSA-N
MW278.71 g/mol
LogP4.01
Rot. Bonds3

About 1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone

1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone (PubChem CID 104612312) has the molecular formula C14H12ClFN2O and a molecular weight of 278.71 g/mol. Its IUPAC name is 1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone
PubChem CID104612312
Molecular FormulaC14H12ClFN2O
Molecular Weight278.71 g/mol
Exact Mass278.06
IUPAC Name1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone
SMILESCC(=O)c1cc(Nc2ccc(F)c(Cl)c2)ccc1N
InChIInChI=1S/C14H12ClFN2O/c1-8(19)11-6-9(3-5-14(11)17)18-10-2-4-13(16)12(15)7-10/h2-7,18H,17H2,1H3
InChIKeyZDKIPNQVPKRWLF-UHFFFAOYSA-N
XLogP4.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 54.01
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-[2-amino-5-(4-fluoro-3-methylanilino)phenyl]ethanone
CID 104612747
1-[2-amino-5-(2,5-difluoroanilino)phenyl]ethanone
CID 104612267
1-[2-amino-5-(2-bromo-6-chloro-4-fluoroanilino)phenyl]ethanone
CID 107609156
1-[2-amino-5-(2-chloro-4-methylanilino)phenyl]ethanone
CID 104612316
methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
CID 107577624
2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile
CID 104612895
1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone
CID 104612418
2-amino-5-(4-fluoro-3-methylanilino)benzamide
CID 62814148
methyl 2-amino-5-(3,4-difluoroanilino)benzoate
CID 61307073
1-[2-amino-5-(5-fluoro-2-methylanilino)phenyl]ethanone
CID 104612298
ethyl 2-amino-5-(4-chloro-3-fluoroanilino)benzoate
CID 63423525
4-N-(3-chloro-4-fluorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 29067548

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone (CID 104612312) is 1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone is CC(=O)c1cc(Nc2ccc(F)c(Cl)c2)ccc1N.
What is the InChIKey of 1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone?
The InChIKey is ZDKIPNQVPKRWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O/c1-8(19)11-6-9(3-5-14(11)17)18-10-2-4-13(16)12(15)7-10/h2-7,18H,17H2,1H3.
What are the key properties of 1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone?
1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone has a molecular weight of 278.71 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone is sourced from PubChem (CID 104612312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).