2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile

C17H17FN2S — CID 23572144

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(Sc2ccccc2CN(C)C)cc1F
InChIInChI=1S/C17H17FN2S/c1-12-8-14(10-19)17(9-15(12)18)21-16-7-5-4-6-13(16)11-20(2)3/h4-9H,11H2,1-3H3
InChIKeyFNFQMXJSOZLUNK-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.22
Rot. Bonds4

About 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile (PubChem CID 23572144) has the molecular formula C17H17FN2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile
PubChem CID23572144
Molecular FormulaC17H17FN2S
Molecular Weight300.40 g/mol
Exact Mass300.11
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(Sc2ccccc2CN(C)C)cc1F
InChIInChI=1S/C17H17FN2S/c1-12-8-14(10-19)17(9-15(12)18)21-16-7-5-4-6-13(16)11-20(2)3/h4-9H,11H2,1-3H3
InChIKeyFNFQMXJSOZLUNK-UHFFFAOYSA-N
XLogP4.22
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile (CID 23572144) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile is Cc1cc(C#N)c(Sc2ccccc2CN(C)C)cc1F.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile?
The InChIKey is FNFQMXJSOZLUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2S/c1-12-8-14(10-19)17(9-15(12)18)21-16-7-5-4-6-13(16)11-20(2)3/h4-9H,11H2,1-3H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile has a molecular weight of 300.40 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-methylbenzonitrile is sourced from PubChem (CID 23572144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).