1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile

C13H18F2N2O2 — CID 128593800

IUPAC1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCC(O)(C(F)F)C2)CCCCC1
InChIInChI=1S/C13H18F2N2O2/c14-10(15)13(19)6-7-17(9-13)11(18)12(8-16)4-2-1-3-5-12/h10,19H,1-7,9H2
InChIKeyHOYDIRCMSOJJDG-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.69
Rot. Bonds2

About 1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile

1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile (PubChem CID 128593800) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
PubChem CID128593800
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Name1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCC(O)(C(F)F)C2)CCCCC1
InChIInChI=1S/C13H18F2N2O2/c14-10(15)13(19)6-7-17(9-13)11(18)12(8-16)4-2-1-3-5-12/h10,19H,1-7,9H2
InChIKeyHOYDIRCMSOJJDG-UHFFFAOYSA-N
XLogP1.69
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile (CID 128593800) is 1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile is N#CC1(C(=O)N2CCC(O)(C(F)F)C2)CCCCC1.
What is the InChIKey of 1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile?
The InChIKey is HOYDIRCMSOJJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c14-10(15)13(19)6-7-17(9-13)11(18)12(8-16)4-2-1-3-5-12/h10,19H,1-7,9H2.
What are the key properties of 1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile?
1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile has a molecular weight of 272.29 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 128593800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).