3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline

C14H9ClF5N — CID 115350293

IUPAC3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
SMILESFc1cc(CNc2ccc(F)c(Cl)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9ClF5N/c15-12-6-11(1-2-13(12)17)21-7-8-3-9(14(18,19)20)5-10(16)4-8/h1-6,21H,7H2
InChIKeyZDGUHEKXAPLBFR-UHFFFAOYSA-N
MW321.68 g/mol
LogP5.25
Rot. Bonds3

About 3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline

3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 115350293) has the molecular formula C14H9ClF5N and a molecular weight of 321.68 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID115350293
Molecular FormulaC14H9ClF5N
Molecular Weight321.68 g/mol
Exact Mass321.03
IUPAC Name3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
SMILESFc1cc(CNc2ccc(F)c(Cl)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9ClF5N/c15-12-6-11(1-2-13(12)17)21-7-8-3-9(14(18,19)20)5-10(16)4-8/h1-6,21H,7H2
InChIKeyZDGUHEKXAPLBFR-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.68
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline (CID 115350293) is 3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline is Fc1cc(CNc2ccc(F)c(Cl)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is ZDGUHEKXAPLBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF5N/c15-12-6-11(1-2-13(12)17)21-7-8-3-9(14(18,19)20)5-10(16)4-8/h1-6,21H,7H2.
What are the key properties of 3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline?
3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 321.68 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 115350293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).