4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile

C14H10F3N3S — CID 63881365

IUPAC4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CSc2ccc(C(F)(F)F)cc2N)ccn1
InChIInChI=1S/C14H10F3N3S/c15-14(16,17)10-1-2-13(12(19)6-10)21-8-9-3-4-20-11(5-9)7-18/h1-6H,8,19H2
InChIKeyWNFJIPJJEFETLP-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.85
Rot. Bonds3

About 4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile

4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile (PubChem CID 63881365) has the molecular formula C14H10F3N3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile
PubChem CID63881365
Molecular FormulaC14H10F3N3S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CSc2ccc(C(F)(F)F)cc2N)ccn1
InChIInChI=1S/C14H10F3N3S/c15-14(16,17)10-1-2-13(12(19)6-10)21-8-9-3-4-20-11(5-9)7-18/h1-6H,8,19H2
InChIKeyWNFJIPJJEFETLP-UHFFFAOYSA-N
XLogP3.85
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
CID 55108394
4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79143782
4-[(2-fluorophenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63885602
4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79142072
4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63884637
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 79255181
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79829829
4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79527013
4-[(3-amino-2-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881758
2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 115982023
4-[(6-amino-3-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881760
2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134972

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile (CID 63881365) is 4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile is N#Cc1cc(CSc2ccc(C(F)(F)F)cc2N)ccn1.
What is the InChIKey of 4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile?
The InChIKey is WNFJIPJJEFETLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3S/c15-14(16,17)10-1-2-13(12(19)6-10)21-8-9-3-4-20-11(5-9)7-18/h1-6H,8,19H2.
What are the key properties of 4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile?
4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile has a molecular weight of 309.32 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63881365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).