2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile

C13H13F3N2S — CID 112699066

IUPAC2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NC1CCCSC1
InChIInChI=1S/C13H13F3N2S/c14-13(15,16)10-3-4-12(9(6-10)7-17)18-11-2-1-5-19-8-11/h3-4,6,11,18H,1-2,5,8H2
InChIKeyVGQGMRQXOIACII-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.88
Rot. Bonds2

About 2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile

2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile (PubChem CID 112699066) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile
PubChem CID112699066
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NC1CCCSC1
InChIInChI=1S/C13H13F3N2S/c14-13(15,16)10-3-4-12(9(6-10)7-17)18-11-2-1-5-19-8-11/h3-4,6,11,18H,1-2,5,8H2
InChIKeyVGQGMRQXOIACII-UHFFFAOYSA-N
XLogP3.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 64750191
N-[2-fluoro-4-(trifluoromethyl)phenyl]thiolan-3-amine
CID 103704322
2-[(2-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331072
2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43153542
2-fluoro-5-(thian-3-ylamino)benzonitrile
CID 62872546
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
4-methyl-3-(thian-3-ylamino)benzonitrile
CID 62872013
trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide
CID 97236999
N-[2-cyano-4-(trifluoromethyl)phenyl]cyclopropanesulfonamide
CID 112556198
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594
N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
CID 62880283
N-[4-(trifluoromethyl)phenyl]thiolan-3-amine
CID 43192848

Frequently Asked Questions

What is the IUPAC name of 2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile (CID 112699066) is 2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NC1CCCSC1.
What is the InChIKey of 2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is VGQGMRQXOIACII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c14-13(15,16)10-3-4-12(9(6-10)7-17)18-11-2-1-5-19-8-11/h3-4,6,11,18H,1-2,5,8H2.
What are the key properties of 2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile?
2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 286.32 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 112699066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).