2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile

C13H14F2N2S — CID 55145078

IUPAC2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile
SMILESN#CC(CCSc1ccc(F)c(F)c1)NC1CC1
InChIInChI=1S/C13H14F2N2S/c14-12-4-3-11(7-13(12)15)18-6-5-10(8-16)17-9-1-2-9/h3-4,7,9-10,17H,1-2,5-6H2
InChIKeyHRWBLADZTJOXST-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.09
Rot. Bonds6

About 2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile

2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile (PubChem CID 55145078) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile
PubChem CID55145078
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile
SMILESN#CC(CCSc1ccc(F)c(F)c1)NC1CC1
InChIInChI=1S/C13H14F2N2S/c14-12-4-3-11(7-13(12)15)18-6-5-10(8-16)17-9-1-2-9/h3-4,7,9-10,17H,1-2,5-6H2
InChIKeyHRWBLADZTJOXST-UHFFFAOYSA-N
XLogP3.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanylacetamide
CID 8200018
N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide
CID 8837243
3-phenylsulfanyl-N-propan-2-ylpropan-1-amine
CID 15889486
(S)-2-(3-Fluoro-phenylsulfanylmethyl)-pyrrolidine
CID 44313134
1-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 10081478
(2S)-1-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 13062520
N-[2-(4-fluorophenyl)sulfanylethyl]propan-2-amine
CID 13655059
3-(4-fluorophenyl)sulfanyl-N-methylpropan-1-amine
CID 60690983
2,2,2-trifluoro-N-(2-phenylsulfanylethyl)ethanamine
CID 60976672
3-(2,4-Difluorophenyl)sulfanylpyrrolidine
CID 62329643
(3R)-4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
CID 67069506
4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
CID 77220743

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile (CID 55145078) is 2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile is N#CC(CCSc1ccc(F)c(F)c1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile?
The InChIKey is HRWBLADZTJOXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c14-12-4-3-11(7-13(12)15)18-6-5-10(8-16)17-9-1-2-9/h3-4,7,9-10,17H,1-2,5-6H2.
What are the key properties of 2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile?
2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile has a molecular weight of 268.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(3,4-difluorophenyl)sulfanylbutanenitrile is sourced from PubChem (CID 55145078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).