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

C14H25F2NO3 — CID 103209084

IUPAC3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide
SMILESCC1(C)CCC(O)(CNC(=O)CCOCC(F)F)CC1
InChIInChI=1S/C14H25F2NO3/c1-13(2)4-6-14(19,7-5-13)10-17-12(18)3-8-20-9-11(15)16/h11,19H,3-10H2,1-2H3,(H,17,18)
InChIKeyMRUXVKJIRXFDLV-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.11
Rot. Bonds7

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

3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide (PubChem CID 103209084) has the molecular formula C14H25F2NO3 and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide
PubChem CID103209084
Molecular FormulaC14H25F2NO3
Molecular Weight293.35 g/mol
Exact Mass293.18
IUPAC Name3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide
SMILESCC1(C)CCC(O)(CNC(=O)CCOCC(F)F)CC1
InChIInChI=1S/C14H25F2NO3/c1-13(2)4-6-14(19,7-5-13)10-17-12(18)3-8-20-9-11(15)16/h11,19H,3-10H2,1-2H3,(H,17,18)
InChIKeyMRUXVKJIRXFDLV-UHFFFAOYSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.11
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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Related Compounds

3-(2,2-difluoroethoxy)-N-[(3-methyloxetan-3-yl)methyl]propanamide
CID 103208979
3-(2,2-difluoroethoxy)-N-prop-2-ynylpropanamide
CID 103211866
N-[(1-hydroxycyclohexyl)methyl]-3-propoxypropanamide
CID 65114001
2-ethoxy-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
CID 65119187
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]hexanamide
CID 65118984
N-but-3-ynyl-3-(2,2-difluoroethoxy)propanamide
CID 103211869
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]pent-4-enamide
CID 65119283
3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid
CID 65123311
3-(2,2-difluoroethoxy)-N-(3-ethyl-2-hydroxypentyl)propanamide
CID 103525105
2-methylpropyl N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]carbamate
CID 65121479
2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 103206218
2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid
CID 103206084

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide (CID 103209084) is 3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide is CC1(C)CCC(O)(CNC(=O)CCOCC(F)F)CC1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide?
The InChIKey is MRUXVKJIRXFDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO3/c1-13(2)4-6-14(19,7-5-13)10-17-12(18)3-8-20-9-11(15)16/h11,19H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide?
3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide has a molecular weight of 293.35 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide is sourced from PubChem (CID 103209084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).