3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile

C13H14F2N2S — CID 107267597

IUPAC3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
SMILESCSC1(CNCc2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C13H14F2N2S/c1-18-13(2-3-13)8-17-7-10-11(14)4-9(6-16)5-12(10)15/h4-5,17H,2-3,7-8H2,1H3
InChIKeySOBUVQQTPVECDW-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.82
Rot. Bonds5

About 3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile

3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile (PubChem CID 107267597) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
PubChem CID107267597
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
SMILESCSC1(CNCc2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C13H14F2N2S/c1-18-13(2-3-13)8-17-7-10-11(14)4-9(6-16)5-12(10)15/h4-5,17H,2-3,7-8H2,1H3
InChIKeySOBUVQQTPVECDW-UHFFFAOYSA-N
XLogP2.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
CID 107267339
3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile
CID 107038514
3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107038590
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
1-(3-fluoro-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267370
4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile
CID 107038446
4-(cyanomethyl)-3,5-difluorobenzonitrile
CID 118821709
1-(3-fluorophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267608
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
1-(2-chloro-6-fluorophenyl)-N-[(1-methylsulfanylcyclopentyl)methyl]methanamine
CID 114115807
4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile
CID 107038923
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile (CID 107267597) is 3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile is CSC1(CNCc2c(F)cc(C#N)cc2F)CC1.
What is the InChIKey of 3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile?
The InChIKey is SOBUVQQTPVECDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c1-18-13(2-3-13)8-17-7-10-11(14)4-9(6-16)5-12(10)15/h4-5,17H,2-3,7-8H2,1H3.
What are the key properties of 3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile?
3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile has a molecular weight of 268.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 107267597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).