N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide

C13H20ClF2NO — CID 114226649

IUPACN-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESO=C(NCC1CCCC1CCl)C1CCC(F)(F)C1
InChIInChI=1S/C13H20ClF2NO/c14-7-10-2-1-3-11(10)8-17-12(18)9-4-5-13(15,16)6-9/h9-11H,1-8H2,(H,17,18)
InChIKeyOBUKBURWDACRAO-UHFFFAOYSA-N
MW279.76 g/mol
LogP3.19
Rot. Bonds4

About N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide

N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide (PubChem CID 114226649) has the molecular formula C13H20ClF2NO and a molecular weight of 279.76 g/mol. Its IUPAC name is N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide
PubChem CID114226649
Molecular FormulaC13H20ClF2NO
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC NameN-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESO=C(NCC1CCCC1CCl)C1CCC(F)(F)C1
InChIInChI=1S/C13H20ClF2NO/c14-7-10-2-1-3-11(10)8-17-12(18)9-4-5-13(15,16)6-9/h9-11H,1-8H2,(H,17,18)
InChIKeyOBUKBURWDACRAO-UHFFFAOYSA-N
XLogP3.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 53.19
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-(chloromethyl)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932103
N-[[2-(chloromethyl)cyclopentyl]methyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932104
N-(3-chloropropyl)-4,4-difluorocyclohexane-1-carboxamide
CID 81932366
N-[[1-(chloromethyl)cyclopentyl]methyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932370
N-[(2-chlorocyclopentyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81933835
N-(4-chloro-2-methylbutyl)-4,4-difluorocyclohexane-1-carboxamide
CID 81933837
N-[[1-(chloromethyl)cyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide
CID 81933879
N-(4-chloro-2-ethylbutyl)-4,4-difluorocyclohexane-1-carboxamide
CID 81933895
N-[[2-(chloromethyl)cyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide
CID 81933981
N-[(2-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide
CID 81934175
N-[(2-chlorocyclopentyl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81934198
N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311021

Frequently Asked Questions

What is the IUPAC name of N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide?
The IUPAC name of N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide (CID 114226649) is N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide.
What is the SMILES notation for N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide?
The canonical SMILES for N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide is O=C(NCC1CCCC1CCl)C1CCC(F)(F)C1.
What is the InChIKey of N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide?
The InChIKey is OBUKBURWDACRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF2NO/c14-7-10-2-1-3-11(10)8-17-12(18)9-4-5-13(15,16)6-9/h9-11H,1-8H2,(H,17,18).
What are the key properties of N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide?
N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide has a molecular weight of 279.76 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(chloromethyl)cyclopentyl]methyl]-3,3-difluorocyclopentane-1-carboxamide is sourced from PubChem (CID 114226649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).