N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C12H17F3N2O — CID 113433971

IUPACN-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C#N)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-11(2,7-16)17-10(18)8-5-3-4-6-9(8)12(13,14)15/h8-9H,3-6H2,1-2H3,(H,17,18)
InChIKeyRGBVCXCZUGEMQA-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.77
Rot. Bonds2

About N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 113433971) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID113433971
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC NameN-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C#N)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-11(2,7-16)17-10(18)8-5-3-4-6-9(8)12(13,14)15/h8-9H,3-6H2,1-2H3,(H,17,18)
InChIKeyRGBVCXCZUGEMQA-UHFFFAOYSA-N
XLogP2.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 113433971) is N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)(C#N)NC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is RGBVCXCZUGEMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-11(2,7-16)17-10(18)8-5-3-4-6-9(8)12(13,14)15/h8-9H,3-6H2,1-2H3,(H,17,18).
What are the key properties of N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 262.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 113433971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).