3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile

C13H14F2N2O3S — CID 134375004

IUPAC3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
SMILESN#Cc1ccc(S(=O)N2CCC(O)(CO)C2)c(C(F)F)c1
InChIInChI=1S/C13H14F2N2O3S/c14-12(15)10-5-9(6-16)1-2-11(10)21(20)17-4-3-13(19,7-17)8-18/h1-2,5,12,18-19H,3-4,7-8H2
InChIKeyDJDWLRBEMQGHFQ-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.95
Rot. Bonds4

About 3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile

3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile (PubChem CID 134375004) has the molecular formula C13H14F2N2O3S and a molecular weight of 316.33 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
PubChem CID134375004
Molecular FormulaC13H14F2N2O3S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
SMILESN#Cc1ccc(S(=O)N2CCC(O)(CO)C2)c(C(F)F)c1
InChIInChI=1S/C13H14F2N2O3S/c14-12(15)10-5-9(6-16)1-2-11(10)21(20)17-4-3-13(19,7-17)8-18/h1-2,5,12,18-19H,3-4,7-8H2
InChIKeyDJDWLRBEMQGHFQ-UHFFFAOYSA-N
XLogP0.95
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
The IUPAC name of 3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile (CID 134375004) is 3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile.
What is the SMILES notation for 3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
The canonical SMILES for 3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile is N#Cc1ccc(S(=O)N2CCC(O)(CO)C2)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
The InChIKey is DJDWLRBEMQGHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3S/c14-12(15)10-5-9(6-16)1-2-11(10)21(20)17-4-3-13(19,7-17)8-18/h1-2,5,12,18-19H,3-4,7-8H2.
What are the key properties of 3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile has a molecular weight of 316.33 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile is sourced from PubChem (CID 134375004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).