3-(2-Amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one

C9H7ClF3NO — CID 18972709

IUPAC3-(2-amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one
SMILESC1=CC(=C(C=C1Cl)CC(=O)C(F)(F)F)N
InChIInChI=1S/C9H7ClF3NO/c10-6-1-2-7(14)5(3-6)4-8(15)9(11,12)13/h1-3H,4,14H2
InChIKeyOYURARVWTNCEKH-UHFFFAOYSA-N
MW237.60 g/mol
LogP2.60
Rot. Bonds2

About 3-(2-Amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one

3-(2-Amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one (PubChem CID 18972709) has the molecular formula C9H7ClF3NO and a molecular weight of 237.60 g/mol. Its IUPAC name is 3-(2-amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(2-Amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one
PubChem CID18972709
Molecular FormulaC9H7ClF3NO
Molecular Weight237.60 g/mol
Exact Mass237.02
IUPAC Name3-(2-amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one
SMILESC1=CC(=C(C=C1Cl)CC(=O)C(F)(F)F)N
InChIInChI=1S/C9H7ClF3NO/c10-6-1-2-7(14)5(3-6)4-8(15)9(11,12)13/h1-3H,4,14H2
InChIKeyOYURARVWTNCEKH-UHFFFAOYSA-N
XLogP2.60
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity244

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.60
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-Chloro-2-(4-fluorobenzoyl)aniline
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CID 10987882
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 836710
2'-Amino-5'-chloro-4'-fluoroacetophenone
CID 16221386
1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one--hydrogen chloride--water (1/1/1)
CID 44181989
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-oxocycloheptane-1-sulfonamide
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CID 49803779

Frequently Asked Questions

What is the IUPAC name of 3-(2-Amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(2-Amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one (CID 18972709) is 3-(2-amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(2-Amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(2-Amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one is C1=CC(=C(C=C1Cl)CC(=O)C(F)(F)F)N.
What is the InChIKey of 3-(2-Amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one?
The InChIKey is OYURARVWTNCEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO/c10-6-1-2-7(14)5(3-6)4-8(15)9(11,12)13/h1-3H,4,14H2.
What are the key properties of 3-(2-Amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one?
3-(2-Amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one has a molecular weight of 237.60 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-Amino-5-chlorophenyl)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 18972709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).