3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile

C13H14F2N2S — CID 107295415

IUPAC3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCC2CCSC2)c(F)c1
InChIInChI=1S/C13H14F2N2S/c14-12-3-10(5-16)4-13(15)11(12)7-17-6-9-1-2-18-8-9/h3-4,9,17H,1-2,6-8H2
InChIKeyQIHJPWWWOOFQCP-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.68
Rot. Bonds4

About 3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile

3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile (PubChem CID 107295415) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile
PubChem CID107295415
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCC2CCSC2)c(F)c1
InChIInChI=1S/C13H14F2N2S/c14-12-3-10(5-16)4-13(15)11(12)7-17-6-9-1-2-18-8-9/h3-4,9,17H,1-2,6-8H2
InChIKeyQIHJPWWWOOFQCP-UHFFFAOYSA-N
XLogP2.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132101
1-(thiolan-3-yl)-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 107166073
3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107038590
N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131948
2-[(4-cyano-2,6-difluorophenyl)methylamino]-N-cyclopropylacetamide
CID 107037842
3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile
CID 107166306
4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile
CID 107038923
3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile
CID 107038514
4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol
CID 107295244
N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295164
3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 107037997
3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295498

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile (CID 107295415) is 3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile is N#Cc1cc(F)c(CNCC2CCSC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile?
The InChIKey is QIHJPWWWOOFQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c14-12-3-10(5-16)4-13(15)11(12)7-17-6-9-1-2-18-8-9/h3-4,9,17H,1-2,6-8H2.
What are the key properties of 3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile?
3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile has a molecular weight of 268.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 107295415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).