2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline

C8H5ClF5N — CID 118993786

IUPAC2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(C(F)F)cc1Cl
InChIInChI=1S/C8H5ClF5N/c9-5-1-3(7(10)11)4(2-6(5)15)8(12,13)14/h1-2,7H,15H2
InChIKeyWZLVDRUWTDKEOJ-UHFFFAOYSA-N
MW245.58 g/mol
LogP3.88
Rot. Bonds1

About 2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline

2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline (PubChem CID 118993786) has the molecular formula C8H5ClF5N and a molecular weight of 245.58 g/mol. Its IUPAC name is 2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline
PubChem CID118993786
Molecular FormulaC8H5ClF5N
Molecular Weight245.58 g/mol
Exact Mass245.00
IUPAC Name2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(C(F)F)cc1Cl
InChIInChI=1S/C8H5ClF5N/c9-5-1-3(7(10)11)4(2-6(5)15)8(12,13)14/h1-2,7H,15H2
InChIKeyWZLVDRUWTDKEOJ-UHFFFAOYSA-N
XLogP3.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline (CID 118993786) is 2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)c(C(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline?
The InChIKey is WZLVDRUWTDKEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF5N/c9-5-1-3(7(10)11)4(2-6(5)15)8(12,13)14/h1-2,7H,15H2.
What are the key properties of 2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline?
2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline has a molecular weight of 245.58 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 118993786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).