2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile

C10H8F3NO2S — CID 2782434

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO2S/c11-10(12,13)9-3-1-2-8(6-9)7-17(15,16)5-4-14/h1-3,6H,5,7H2
InChIKeyMXAFRLGCENSSSL-UHFFFAOYSA-N
MW263.24 g/mol
LogP2.14
Rot. Bonds3

About 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile

2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile (PubChem CID 2782434) has the molecular formula C10H8F3NO2S and a molecular weight of 263.24 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile
PubChem CID2782434
Molecular FormulaC10H8F3NO2S
Molecular Weight263.24 g/mol
Exact Mass263.02
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO2S/c11-10(12,13)9-3-1-2-8(6-9)7-17(15,16)5-4-14/h1-3,6H,5,7H2
InChIKeyMXAFRLGCENSSSL-UHFFFAOYSA-N
XLogP2.14
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile (CID 2782434) is 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile is N#CCS(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile?
The InChIKey is MXAFRLGCENSSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2S/c11-10(12,13)9-3-1-2-8(6-9)7-17(15,16)5-4-14/h1-3,6H,5,7H2.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile?
2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile has a molecular weight of 263.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile is sourced from PubChem (CID 2782434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).