1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone

C8H4Cl2F3NO — CID 175139481

IUPAC1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone
SMILESNc1ccc(C(=O)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C8H4Cl2F3NO/c9-5-3(7(15)8(11,12)13)1-2-4(14)6(5)10/h1-2H,14H2
InChIKeyFOURVSWKAMYYNT-UHFFFAOYSA-N
MW258.03 g/mol
LogP3.32
Rot. Bonds1

About 1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone

1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone (PubChem CID 175139481) has the molecular formula C8H4Cl2F3NO and a molecular weight of 258.03 g/mol. Its IUPAC name is 1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone
PubChem CID175139481
Molecular FormulaC8H4Cl2F3NO
Molecular Weight258.03 g/mol
Exact Mass256.96
IUPAC Name1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone
SMILESNc1ccc(C(=O)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C8H4Cl2F3NO/c9-5-3(7(15)8(11,12)13)1-2-4(14)6(5)10/h1-2H,14H2
InChIKeyFOURVSWKAMYYNT-UHFFFAOYSA-N
XLogP3.32
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.03
LogP ≤ 53.32
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-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone
CID 71301905
1-(4-chloro-2-hydroxyphenyl)-2,2,2-trifluoroethanone
CID 146015296
1-[2-amino-5-(dimethylamino)phenyl]-2,2,2-trifluoroethanone
CID 100939394
1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 98460898
1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone
CID 2757718
4-amino-3-chloro-2-hydroxybenzoic acid
CID 54442590
1-(2-amino-5-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone
CID 18386558
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone
CID 174926902
1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone
CID 87575430
3,4-diamino-2-chlorobenzoic acid
CID 154372958
1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 98461840

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone (CID 175139481) is 1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone is Nc1ccc(C(=O)C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone?
The InChIKey is FOURVSWKAMYYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F3NO/c9-5-3(7(15)8(11,12)13)1-2-4(14)6(5)10/h1-2H,14H2.
What are the key properties of 1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone?
1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone has a molecular weight of 258.03 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 175139481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).