1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile

C12H17F3N2 — CID 64758867

IUPAC1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(N2CCCC2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2/c13-12(14,15)10-4-3-5-11(8-10,9-16)17-6-1-2-7-17/h10H,1-8H2
InChIKeyDSDIZEPMZRXWAO-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.10
Rot. Bonds1

About 1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile

1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 64758867) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID64758867
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(N2CCCC2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2/c13-12(14,15)10-4-3-5-11(8-10,9-16)17-6-1-2-7-17/h10H,1-8H2
InChIKeyDSDIZEPMZRXWAO-UHFFFAOYSA-N
XLogP3.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 64758867) is 1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile is N#CC1(N2CCCC2)CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is DSDIZEPMZRXWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c13-12(14,15)10-4-3-5-11(8-10,9-16)17-6-1-2-7-17/h10H,1-8H2.
What are the key properties of 1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 246.28 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-3-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64758867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).