N-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C12H17F3N2O — CID 78991812

IUPACN-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(CC#N)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O/c1-8(5-6-16)17-11(18)9-3-2-4-10(7-9)12(13,14)15/h8-10H,2-5,7H2,1H3,(H,17,18)
InChIKeyVXZXFWNZTZAWFN-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.77
Rot. Bonds3

About N-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 78991812) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID78991812
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC NameN-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(CC#N)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O/c1-8(5-6-16)17-11(18)9-3-2-4-10(7-9)12(13,14)15/h8-10H,2-5,7H2,1H3,(H,17,18)
InChIKeyVXZXFWNZTZAWFN-UHFFFAOYSA-N
XLogP2.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 78991812) is N-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is CC(CC#N)NC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is VXZXFWNZTZAWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-8(5-6-16)17-11(18)9-3-2-4-10(7-9)12(13,14)15/h8-10H,2-5,7H2,1H3,(H,17,18).
What are the key properties of N-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 262.27 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 78991812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).