5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile

C13H13F3N2S — CID 107269026

IUPAC5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCSC1(CNc2ccc(C(F)(F)F)c(C#N)c2)CC1
InChIInChI=1S/C13H13F3N2S/c1-19-12(4-5-12)8-18-10-2-3-11(13(14,15)16)9(6-10)7-17/h2-3,6,18H,4-5,8H2,1H3
InChIKeyOIGUDRMMXUYEHR-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.88
Rot. Bonds4

About 5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile

5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 107269026) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID107269026
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCSC1(CNc2ccc(C(F)(F)F)c(C#N)c2)CC1
InChIInChI=1S/C13H13F3N2S/c1-19-12(4-5-12)8-18-10-2-3-11(13(14,15)16)9(6-10)7-17/h2-3,6,18H,4-5,8H2,1H3
InChIKeyOIGUDRMMXUYEHR-UHFFFAOYSA-N
XLogP3.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 103461766
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
CID 104844156
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 115360432
5-(3-methylpentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 106328917
5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 113459938
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 75523743
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 104843765
4-[(1-methoxycyclobutyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 103989797
4-[(4-methoxyoxan-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 133399975
5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 115990125

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile (CID 107269026) is 5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile is CSC1(CNc2ccc(C(F)(F)F)c(C#N)c2)CC1.
What is the InChIKey of 5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OIGUDRMMXUYEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-19-12(4-5-12)8-18-10-2-3-11(13(14,15)16)9(6-10)7-17/h2-3,6,18H,4-5,8H2,1H3.
What are the key properties of 5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile?
5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 286.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 107269026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).