4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline

C13H7ClF5NS — CID 14459220

IUPAC4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline
SMILESNc1cc(F)c(Sc2ccc(C(F)(F)F)cc2Cl)cc1F
InChIInChI=1S/C13H7ClF5NS/c14-7-3-6(13(17,18)19)1-2-11(7)21-12-5-8(15)10(20)4-9(12)16/h1-5H,20H2
InChIKeyIZQVIGKNHXFUQS-UHFFFAOYSA-N
MW339.72 g/mol
LogP5.37
Rot. Bonds2

About 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline

4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline (PubChem CID 14459220) has the molecular formula C13H7ClF5NS and a molecular weight of 339.72 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline
PubChem CID14459220
Molecular FormulaC13H7ClF5NS
Molecular Weight339.72 g/mol
Exact Mass338.99
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline
SMILESNc1cc(F)c(Sc2ccc(C(F)(F)F)cc2Cl)cc1F
InChIInChI=1S/C13H7ClF5NS/c14-7-3-6(13(17,18)19)1-2-11(7)21-12-5-8(15)10(20)4-9(12)16/h1-5H,20H2
InChIKeyIZQVIGKNHXFUQS-UHFFFAOYSA-N
XLogP5.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.72
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline
CID 14459223
5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline
CID 14517537
2-chloro-1-(disulfanyl)-4-(trifluoromethyl)benzene
CID 134437886
2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane
CID 159370477
2-chloro-5-fluoro-4-[4-(trifluoromethyl)phenyl]aniline
CID 171921674
1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590407
2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 163301322
2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 107303398
2-(3-chloro-4-fluorophenoxy)-5-(trifluoromethyl)aniline
CID 26189386
4-chloro-1-N-[2-chloro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 63667774
2-chloro-4-[4-(trifluoromethyl)phenyl]aniline
CID 23626608
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 79255181

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline (CID 14459220) is 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline is Nc1cc(F)c(Sc2ccc(C(F)(F)F)cc2Cl)cc1F.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline?
The InChIKey is IZQVIGKNHXFUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF5NS/c14-7-3-6(13(17,18)19)1-2-11(7)21-12-5-8(15)10(20)4-9(12)16/h1-5H,20H2.
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline?
4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline has a molecular weight of 339.72 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline is sourced from PubChem (CID 14459220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).