3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile

C15H11F3N2S — CID 43230146

IUPAC3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(SC(F)(F)F)cc2)c1
InChIInChI=1S/C15H11F3N2S/c16-15(17,18)21-14-6-4-13(5-7-14)20-10-12-3-1-2-11(8-12)9-19/h1-8,20H,10H2
InChIKeyQKORDPVYXJWKTL-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.78
Rot. Bonds4

About 3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile

3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile (PubChem CID 43230146) has the molecular formula C15H11F3N2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile
PubChem CID43230146
Molecular FormulaC15H11F3N2S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(SC(F)(F)F)cc2)c1
InChIInChI=1S/C15H11F3N2S/c16-15(17,18)21-14-6-4-13(5-7-14)20-10-12-3-1-2-11(8-12)9-19/h1-8,20H,10H2
InChIKeyQKORDPVYXJWKTL-UHFFFAOYSA-N
XLogP4.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43229244
3-[(4-iodoanilino)methyl]benzonitrile
CID 28878768
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
4-[(3-cyanophenyl)methylamino]-N-methylbenzamide
CID 43231738
3-[(quinoxalin-6-ylamino)methyl]benzonitrile
CID 60942879
3-[[(1-ethyl-6-oxo-3-pyridinyl)amino]methyl]benzonitrile
CID 54864086
3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380602
2-[4-[(3-cyanophenyl)methylamino]phenoxy]acetamide
CID 43711069
4-[(3-iodophenyl)methylamino]benzonitrile
CID 114282750
3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 106771724
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile
CID 154843184

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile?
The IUPAC name of 3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile (CID 43230146) is 3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile is N#Cc1cccc(CNc2ccc(SC(F)(F)F)cc2)c1.
What is the InChIKey of 3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile?
The InChIKey is QKORDPVYXJWKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2S/c16-15(17,18)21-14-6-4-13(5-7-14)20-10-12-3-1-2-11(8-12)9-19/h1-8,20H,10H2.
What are the key properties of 3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile?
3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile has a molecular weight of 308.33 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 43230146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).