N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide

C13H20BrF2NO — CID 114226705

IUPACN-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESO=C(NC1CCCCC1CBr)C1CCC(F)(F)C1
InChIInChI=1S/C13H20BrF2NO/c14-8-10-3-1-2-4-11(10)17-12(18)9-5-6-13(15,16)7-9/h9-11H,1-8H2,(H,17,18)
InChIKeyFCRSLTNCDSETOX-UHFFFAOYSA-N
MW324.21 g/mol
LogP3.49
Rot. Bonds3

About N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide

N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide (PubChem CID 114226705) has the molecular formula C13H20BrF2NO and a molecular weight of 324.21 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
PubChem CID114226705
Molecular FormulaC13H20BrF2NO
Molecular Weight324.21 g/mol
Exact Mass323.07
IUPAC NameN-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESO=C(NC1CCCCC1CBr)C1CCC(F)(F)C1
InChIInChI=1S/C13H20BrF2NO/c14-8-10-3-1-2-4-11(10)17-12(18)9-5-6-13(15,16)7-9/h9-11H,1-8H2,(H,17,18)
InChIKeyFCRSLTNCDSETOX-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-N-[(1S,2S)-2-hydroxycyclohexyl]cyclohexane-1-carboxamide
CID 114226447
N-[2-(bromomethyl)cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106367196
N-[2-(bromomethyl)cyclopentyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 106366495
N-[2-(hydroxymethyl)cyclohexyl]cyclooctanecarboxamide
CID 103860474
N-[2-(chloromethyl)cyclohexyl]cyclobutanecarboxamide
CID 106366933
N-[2-(chloromethyl)cyclopentyl]cycloheptanecarboxamide
CID 106366097
3,3-difluoro-N-methylcyclopentane-1-carboxamide
CID 118333876
N-[2-(bromomethyl)cyclopentyl]-2-cyclopentylacetamide
CID 106366407
N-[2-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide
CID 106366596
N-[2-(cyclooctanecarbonylamino)cyclohexyl]cyclooctanecarboxamide
CID 171722262
N-[2-(bromomethyl)cyclohexyl]-2-ethyloxolane-3-carboxamide
CID 106367342
N-[2-(aminomethyl)cyclohexyl]thiane-4-carboxamide
CID 119612086

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
The IUPAC name of N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide (CID 114226705) is N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide is O=C(NC1CCCCC1CBr)C1CCC(F)(F)C1.
What is the InChIKey of N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
The InChIKey is FCRSLTNCDSETOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrF2NO/c14-8-10-3-1-2-4-11(10)17-12(18)9-5-6-13(15,16)7-9/h9-11H,1-8H2,(H,17,18).
What are the key properties of N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide has a molecular weight of 324.21 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide is sourced from PubChem (CID 114226705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).