N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

C14H22F3NO3 — CID 103762593

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC1(C)OCC(CNC(=O)C2CCCC(C(F)(F)F)C2)O1
InChIInChI=1S/C14H22F3NO3/c1-13(2)20-8-11(21-13)7-18-12(19)9-4-3-5-10(6-9)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeySVNKECRIQLIQRS-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.62
Rot. Bonds3

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 103762593) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID103762593
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC1(C)OCC(CNC(=O)C2CCCC(C(F)(F)F)C2)O1
InChIInChI=1S/C14H22F3NO3/c1-13(2)20-8-11(21-13)7-18-12(19)9-4-3-5-10(6-9)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeySVNKECRIQLIQRS-UHFFFAOYSA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 103762593) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is CC1(C)OCC(CNC(=O)C2CCCC(C(F)(F)F)C2)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is SVNKECRIQLIQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-13(2)20-8-11(21-13)7-18-12(19)9-4-3-5-10(6-9)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 103762593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).