4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline

C12H6ClF5N2S — CID 61371607

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(Sc2ncc(C(F)(F)F)cc2Cl)c(F)c1
InChIInChI=1S/C12H6ClF5N2S/c13-7-1-5(12(16,17)18)4-20-11(7)21-10-8(14)2-6(19)3-9(10)15/h1-4H,19H2
InChIKeyKPLKXHAAEOAKCE-UHFFFAOYSA-N
MW340.70 g/mol
LogP4.77
Rot. Bonds2

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline (PubChem CID 61371607) has the molecular formula C12H6ClF5N2S and a molecular weight of 340.70 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline
PubChem CID61371607
Molecular FormulaC12H6ClF5N2S
Molecular Weight340.70 g/mol
Exact Mass339.99
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(Sc2ncc(C(F)(F)F)cc2Cl)c(F)c1
InChIInChI=1S/C12H6ClF5N2S/c13-7-1-5(12(16,17)18)4-20-11(7)21-10-8(14)2-6(19)3-9(10)15/h1-4H,19H2
InChIKeyKPLKXHAAEOAKCE-UHFFFAOYSA-N
XLogP4.77
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.70
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline
CID 14517537
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
CID 43810441
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide
CID 168653010
3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744942
3-chloro-2-(1-phenyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 2460313
3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine
CID 4071172
2-(azetidin-3-ylsulfanyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 62784818
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropan-2-ol
CID 86777244
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 17457054
2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide
CID 169367812
3-chloro-2-(1-phenylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 1474303

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline (CID 61371607) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline is Nc1cc(F)c(Sc2ncc(C(F)(F)F)cc2Cl)c(F)c1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline?
The InChIKey is KPLKXHAAEOAKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF5N2S/c13-7-1-5(12(16,17)18)4-20-11(7)21-10-8(14)2-6(19)3-9(10)15/h1-4H,19H2.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline has a molecular weight of 340.70 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline is sourced from PubChem (CID 61371607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).