N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide

C11H18BrF2NO2 — CID 106183718

IUPACN-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
SMILESCOCC(CBr)NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H18BrF2NO2/c1-17-7-9(6-12)15-10(16)8-2-4-11(13,14)5-3-8/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyNQFHHFPDODEMGO-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.34
Rot. Bonds5

About N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide

N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 106183718) has the molecular formula C11H18BrF2NO2 and a molecular weight of 314.17 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
PubChem CID106183718
Molecular FormulaC11H18BrF2NO2
Molecular Weight314.17 g/mol
Exact Mass313.05
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
SMILESCOCC(CBr)NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H18BrF2NO2/c1-17-7-9(6-12)15-10(16)8-2-4-11(13,14)5-3-8/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyNQFHHFPDODEMGO-UHFFFAOYSA-N
XLogP2.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide
CID 106184471
N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 106184432
N-(1-bromo-3-methoxypropan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 114155231
N-(1-chloro-3-methoxypropan-2-yl)cyclopentanecarboxamide
CID 106182857
N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide
CID 106184222
N-(1-bromo-3-methoxypropan-2-yl)-2-cyclobutylacetamide
CID 106184619
4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide
CID 115774826
N-(1-bromo-3-methoxypropan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106184425
N-(1-bromo-3-methoxypropan-2-yl)-1-(2-methylpropyl)cyclopentane-1-carboxamide
CID 106183699
N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 83180012
N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide
CID 106184396
N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide
CID 106184031

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide (CID 106183718) is N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide is COCC(CBr)NC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is NQFHHFPDODEMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrF2NO2/c1-17-7-9(6-12)15-10(16)8-2-4-11(13,14)5-3-8/h8-9H,2-7H2,1H3,(H,15,16).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide?
N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 314.17 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 106183718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).