4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile

C15H12F2N2S — CID 107933466

IUPAC4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(N(Cc2ccsc2)C2CC2)c(F)c1F
InChIInChI=1S/C15H12F2N2S/c16-14-11(7-18)1-4-13(15(14)17)19(12-2-3-12)8-10-5-6-20-9-10/h1,4-6,9,12H,2-3,8H2
InChIKeyXOOLULKYJBATHA-UHFFFAOYSA-N
MW290.34 g/mol
LogP4.07
Rot. Bonds4

About 4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile

4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile (PubChem CID 107933466) has the molecular formula C15H12F2N2S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile
PubChem CID107933466
Molecular FormulaC15H12F2N2S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(N(Cc2ccsc2)C2CC2)c(F)c1F
InChIInChI=1S/C15H12F2N2S/c16-14-11(7-18)1-4-13(15(14)17)19(12-2-3-12)8-10-5-6-20-9-10/h1,4-6,9,12H,2-3,8H2
InChIKeyXOOLULKYJBATHA-UHFFFAOYSA-N
XLogP4.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 61435368
4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 114901541
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
CID 103912099
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile
CID 107933624
4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile
CID 107933598
1-N-cyclopropyl-4-fluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 61434045
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid
CID 61434471
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol
CID 61434878
1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorophenyl]ethanol
CID 61434629
4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 55135535
N-cyclopropyl-4-(ethylaminomethyl)-2-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 61434640
(1R)-1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-6-fluorophenyl]ethanol
CID 63371267

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile (CID 107933466) is 4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile is N#Cc1ccc(N(Cc2ccsc2)C2CC2)c(F)c1F.
What is the InChIKey of 4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile?
The InChIKey is XOOLULKYJBATHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2S/c16-14-11(7-18)1-4-13(15(14)17)19(12-2-3-12)8-10-5-6-20-9-10/h1,4-6,9,12H,2-3,8H2.
What are the key properties of 4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile?
4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile has a molecular weight of 290.34 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).