3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile

C18H15F4NO3S — CID 53249959

IUPAC3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile
SMILESC[C@](O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2CCF)cc1)C(F)(F)F
InChIInChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1
InChIKeyHRHAWLGWRWLWQL-KRWDZBQOSA-N
MW401.38 g/mol
LogP3.67
Rot. Bonds5

About 3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile

3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile (PubChem CID 53249959) has the molecular formula C18H15F4NO3S and a molecular weight of 401.38 g/mol. Its IUPAC name is 3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile
PubChem CID53249959
Molecular FormulaC18H15F4NO3S
Molecular Weight401.38 g/mol
Exact Mass401.07
IUPAC Name3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile
SMILESC[C@](O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2CCF)cc1)C(F)(F)F
InChIInChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1
InChIKeyHRHAWLGWRWLWQL-KRWDZBQOSA-N
XLogP3.67
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile?
The IUPAC name of 3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile (CID 53249959) is 3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile?
The canonical SMILES for 3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile is C[C@](O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2CCF)cc1)C(F)(F)F.
What is the InChIKey of 3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile?
The InChIKey is HRHAWLGWRWLWQL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1.
What are the key properties of 3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile?
3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile has a molecular weight of 401.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethyl)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 53249959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).