N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide

C14H24F3NO3 — CID 65119268

IUPACN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC1(C)CCC(O)(CNC(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C14H24F3NO3/c1-12(2)4-6-13(20,7-5-12)9-18-11(19)3-8-21-10-14(15,16)17/h20H,3-10H2,1-2H3,(H,18,19)
InChIKeyHMIBQACUTROSIT-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.40
Rot. Bonds6

About N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 65119268) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID65119268
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC NameN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC1(C)CCC(O)(CNC(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C14H24F3NO3/c1-12(2)4-6-13(20,7-5-12)9-18-11(19)3-8-21-10-14(15,16)17/h20H,3-10H2,1-2H3,(H,18,19)
InChIKeyHMIBQACUTROSIT-UHFFFAOYSA-N
XLogP2.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 65119268) is N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide is CC1(C)CCC(O)(CNC(=O)CCOCC(F)(F)F)CC1.
What is the InChIKey of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is HMIBQACUTROSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-12(2)4-6-13(20,7-5-12)9-18-11(19)3-8-21-10-14(15,16)17/h20H,3-10H2,1-2H3,(H,18,19).
What are the key properties of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 311.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 65119268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).