N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide

C13H8ClF3N2OS — CID 168653010

IUPACN-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide
SMILESO=CNc1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C13H8ClF3N2OS/c14-11-5-8(13(15,16)17)6-18-12(11)21-10-3-1-9(2-4-10)19-7-20/h1-7H,(H,19,20)
InChIKeyWKLPKFBUBRNZFX-UHFFFAOYSA-N
MW332.73 g/mol
LogP4.47
Rot. Bonds4

About N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide

N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide (PubChem CID 168653010) has the molecular formula C13H8ClF3N2OS and a molecular weight of 332.73 g/mol. Its IUPAC name is N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide.

Molecular Properties

Compound NameN-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide
PubChem CID168653010
Molecular FormulaC13H8ClF3N2OS
Molecular Weight332.73 g/mol
Exact Mass332.00
IUPAC NameN-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide
SMILESO=CNc1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C13H8ClF3N2OS/c14-11-5-8(13(15,16)17)6-18-12(11)21-10-3-1-9(2-4-10)19-7-20/h1-7H,(H,19,20)
InChIKeyWKLPKFBUBRNZFX-UHFFFAOYSA-N
XLogP4.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.73
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine
CID 4071172
2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide
CID 169367812
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline
CID 61371607
4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329632
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-[2-(4-propan-2-ylanilino)ethenyl]-1,2-thiazole-4-carbonitrile
CID 4318561
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]formamide
CID 70973027
N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine
CID 62578481
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
2-(4-fluorophenyl)sulfanyl-5-(trifluoromethyl)pyridin-3-amine
CID 139640007
3-chloro-2-(1-phenyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 2460313
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-propylbutan-1-amine
CID 62578664
N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]formamide
CID 168654215

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide?
The IUPAC name of N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide (CID 168653010) is N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide.
What is the SMILES notation for N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide?
The canonical SMILES for N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide is O=CNc1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide?
The InChIKey is WKLPKFBUBRNZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2OS/c14-11-5-8(13(15,16)17)6-18-12(11)21-10-3-1-9(2-4-10)19-7-20/h1-7H,(H,19,20).
What are the key properties of N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide?
N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide has a molecular weight of 332.73 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide is sourced from PubChem (CID 168653010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).