N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide

C12H20BrF2NO2 — CID 106367115

IUPACN-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)NC1CCCCC1CBr
InChIInChI=1S/C12H20BrF2NO2/c13-7-9-3-1-2-4-10(9)16-12(17)5-6-18-8-11(14)15/h9-11H,1-8H2,(H,16,17)
InChIKeySFSCCDYJXUJKFU-UHFFFAOYSA-N
MW328.20 g/mol
LogP2.73
Rot. Bonds7

About N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide

N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide (PubChem CID 106367115) has the molecular formula C12H20BrF2NO2 and a molecular weight of 328.20 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide
PubChem CID106367115
Molecular FormulaC12H20BrF2NO2
Molecular Weight328.20 g/mol
Exact Mass327.06
IUPAC NameN-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)NC1CCCCC1CBr
InChIInChI=1S/C12H20BrF2NO2/c13-7-9-3-1-2-4-10(9)16-12(17)5-6-18-8-11(14)15/h9-11H,1-8H2,(H,16,17)
InChIKeySFSCCDYJXUJKFU-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(bromomethyl)cyclopentyl]-3-(2,2-difluoroethoxy)propanamide
CID 106366258
3-(2,2-difluoroethoxy)-N-[2-(hydroxymethyl)cyclopentyl]propanamide
CID 103525061
N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208406
N-[2-(bromomethyl)cyclohexyl]pentanamide
CID 106367298
3-ethoxy-N-[2-(hydroxymethyl)cyclohexyl]propanamide
CID 103798579
3-(2,2-difluoroethoxy)-N-piperidin-3-ylpropanamide
CID 103206351
2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]cyclopentane-1-carboxylic acid
CID 103206084
N-[2-(bromomethyl)cyclopentyl]-2-cyclopentylacetamide
CID 106366407
N-[2-(bromomethyl)cyclohexyl]-3-(oxan-2-yl)propanamide
CID 106367229
2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 103206218
N-[cyano(cyclohexyl)methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103208226
3-(2,2-difluoroethoxy)-N-(6-methylpiperidin-3-yl)propanamide
CID 103206939

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide (CID 106367115) is N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide is O=C(CCOCC(F)F)NC1CCCCC1CBr.
What is the InChIKey of N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is SFSCCDYJXUJKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrF2NO2/c13-7-9-3-1-2-4-10(9)16-12(17)5-6-18-8-11(14)15/h9-11H,1-8H2,(H,16,17).
What are the key properties of N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide?
N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 328.20 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclohexyl]-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 106367115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).