N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide

C13H22F3NO3 — CID 62526652

IUPACN-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC1CCC(CO)(NC(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-10-2-5-12(8-18,6-3-10)17-11(19)4-7-20-9-13(14,15)16/h10,18H,2-9H2,1H3,(H,17,19)
InChIKeyVQKJCBBZGXRUHZ-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.01
Rot. Bonds6

About N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 62526652) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID62526652
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC NameN-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC1CCC(CO)(NC(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-10-2-5-12(8-18,6-3-10)17-11(19)4-7-20-9-13(14,15)16/h10,18H,2-9H2,1H3,(H,17,19)
InChIKeyVQKJCBBZGXRUHZ-UHFFFAOYSA-N
XLogP2.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.01
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-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 62526652) is N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide is CC1CCC(CO)(NC(=O)CCOCC(F)(F)F)CC1.
What is the InChIKey of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is VQKJCBBZGXRUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-10-2-5-12(8-18,6-3-10)17-11(19)4-7-20-9-13(14,15)16/h10,18H,2-9H2,1H3,(H,17,19).
What are the key properties of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 297.32 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 62526652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).