3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile

C14H7ClF4N2S — CID 112806310

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H7ClF4N2S/c15-11-4-10(14(17,18)19)6-21-13(11)22-7-9-3-8(5-20)1-2-12(9)16/h1-4,6H,7H2
InChIKeyXAPNFOFHAJBPDF-UHFFFAOYSA-N
MW346.74 g/mol
LogP5.06
Rot. Bonds3

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 112806310) has the molecular formula C14H7ClF4N2S and a molecular weight of 346.74 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID112806310
Molecular FormulaC14H7ClF4N2S
Molecular Weight346.74 g/mol
Exact Mass346.00
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H7ClF4N2S/c15-11-4-10(14(17,18)19)6-21-13(11)22-7-9-3-8(5-20)1-2-12(9)16/h1-4,6H,7H2
InChIKeyXAPNFOFHAJBPDF-UHFFFAOYSA-N
XLogP5.06
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.74
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744942
3-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744944
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
CID 43810441
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 43302207
4-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile
CID 37080013
4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 166782421
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropan-2-ol
CID 86777244
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 154794042
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 8850174
4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile
CID 61385273
4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114484025

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile (CID 112806310) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CSc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is XAPNFOFHAJBPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF4N2S/c15-11-4-10(14(17,18)19)6-21-13(11)22-7-9-3-8(5-20)1-2-12(9)16/h1-4,6H,7H2.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 346.74 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 112806310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).