2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline

C9H7ClF3NO — CID 15067147

IUPAC2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline
SMILESNc1c(Cl)cc(C2CO2)cc1C(F)(F)F
InChIInChI=1S/C9H7ClF3NO/c10-6-2-4(7-3-15-7)1-5(8(6)14)9(11,12)13/h1-2,7H,3,14H2
InChIKeyAVLXZAJQIFPKMN-UHFFFAOYSA-N
MW237.61 g/mol
LogP3.01
Rot. Bonds1

About 2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline

2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline (PubChem CID 15067147) has the molecular formula C9H7ClF3NO and a molecular weight of 237.61 g/mol. Its IUPAC name is 2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline
PubChem CID15067147
Molecular FormulaC9H7ClF3NO
Molecular Weight237.61 g/mol
Exact Mass237.02
IUPAC Name2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline
SMILESNc1c(Cl)cc(C2CO2)cc1C(F)(F)F
InChIInChI=1S/C9H7ClF3NO/c10-6-2-4(7-3-15-7)1-5(8(6)14)9(11,12)13/h1-2,7H,3,14H2
InChIKeyAVLXZAJQIFPKMN-UHFFFAOYSA-N
XLogP3.01
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.61
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline (CID 15067147) is 2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline is Nc1c(Cl)cc(C2CO2)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline?
The InChIKey is AVLXZAJQIFPKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO/c10-6-2-4(7-3-15-7)1-5(8(6)14)9(11,12)13/h1-2,7H,3,14H2.
What are the key properties of 2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline?
2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline has a molecular weight of 237.61 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(oxiran-2-yl)-6-(trifluoromethyl)aniline is sourced from PubChem (CID 15067147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).