N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide

C13H22BrF2NO — CID 114226698

IUPACN-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide
SMILESCCC(CC)C(Br)CNC(=O)C1CCC(F)(F)C1
InChIInChI=1S/C13H22BrF2NO/c1-3-9(4-2)11(14)8-17-12(18)10-5-6-13(15,16)7-10/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyXBNLTPUIPUWCLB-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.74
Rot. Bonds6

About N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide

N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide (PubChem CID 114226698) has the molecular formula C13H22BrF2NO and a molecular weight of 326.23 g/mol. Its IUPAC name is N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide
PubChem CID114226698
Molecular FormulaC13H22BrF2NO
Molecular Weight326.23 g/mol
Exact Mass325.09
IUPAC NameN-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide
SMILESCCC(CC)C(Br)CNC(=O)C1CCC(F)(F)C1
InChIInChI=1S/C13H22BrF2NO/c1-3-9(4-2)11(14)8-17-12(18)10-5-6-13(15,16)7-10/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyXBNLTPUIPUWCLB-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.74
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

N-(2-bromo-3-ethylpentyl)cyclohexanecarboxamide
CID 106288109
N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide
CID 106288113
N-(4-amino-2-ethylbutyl)-3,3-difluorocyclohexane-1-carboxamide
CID 114226716
3,3-difluoro-N-methylcyclopentane-1-carboxamide
CID 118333876
N-(2-bromopropyl)cyclopropanecarboxamide
CID 114308592
(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 114226158
N-(2-amino-3-ethylpentyl)cyclopentanecarboxamide
CID 106285963
(1S)-3,3-difluoro-N-[[(2R)-spiro[2.2]pentan-2-yl]methyl]cyclopentane-1-carboxamide
CID 129348874
N-(2-amino-3-ethylpentyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106285887
3,3-difluoro-N-[2-(2-methoxyethylamino)ethyl]cyclopentane-1-carboxamide
CID 114226519
N-[2-(2-chloroethyl)pentyl]-4,4-difluorocyclohexane-1-carboxamide
CID 106117502
3,3-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide
CID 114226262

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide?
The IUPAC name of N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide (CID 114226698) is N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide.
What is the SMILES notation for N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide?
The canonical SMILES for N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide is CCC(CC)C(Br)CNC(=O)C1CCC(F)(F)C1.
What is the InChIKey of N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide?
The InChIKey is XBNLTPUIPUWCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrF2NO/c1-3-9(4-2)11(14)8-17-12(18)10-5-6-13(15,16)7-10/h9-11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide?
N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide has a molecular weight of 326.23 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide is sourced from PubChem (CID 114226698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).