4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline

C8H6ClF4N — CID 130970173

IUPAC4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline
SMILESNc1ccc(CCl)c(F)c1C(F)(F)F
InChIInChI=1S/C8H6ClF4N/c9-3-4-1-2-5(14)6(7(4)10)8(11,12)13/h1-2H,3,14H2
InChIKeyNLASBYHSEMLSEA-UHFFFAOYSA-N
MW227.59 g/mol
LogP3.17
Rot. Bonds1

About 4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline

4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline (PubChem CID 130970173) has the molecular formula C8H6ClF4N and a molecular weight of 227.59 g/mol. Its IUPAC name is 4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline
PubChem CID130970173
Molecular FormulaC8H6ClF4N
Molecular Weight227.59 g/mol
Exact Mass227.01
IUPAC Name4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline
SMILESNc1ccc(CCl)c(F)c1C(F)(F)F
InChIInChI=1S/C8H6ClF4N/c9-3-4-1-2-5(14)6(7(4)10)8(11,12)13/h1-2H,3,14H2
InChIKeyNLASBYHSEMLSEA-UHFFFAOYSA-N
XLogP3.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.59
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline (CID 130970173) is 4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline is Nc1ccc(CCl)c(F)c1C(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline?
The InChIKey is NLASBYHSEMLSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF4N/c9-3-4-1-2-5(14)6(7(4)10)8(11,12)13/h1-2H,3,14H2.
What are the key properties of 4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline?
4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline has a molecular weight of 227.59 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 130970173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).