3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane

C15H24Cl2F2 — CID 114225467

IUPAC3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane
SMILESFC1(F)CCCC(CC(CCl)(CCl)C2CCCC2)C1
InChIInChI=1S/C15H24Cl2F2/c16-10-14(11-17,13-5-1-2-6-13)8-12-4-3-7-15(18,19)9-12/h12-13H,1-11H2
InChIKeyBBMCLMBTTCWCFS-UHFFFAOYSA-N
MW313.26 g/mol
LogP5.86
Rot. Bonds5

About 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane

3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane (PubChem CID 114225467) has the molecular formula C15H24Cl2F2 and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane.

Molecular Properties

Compound Name3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane
PubChem CID114225467
Molecular FormulaC15H24Cl2F2
Molecular Weight313.26 g/mol
Exact Mass312.12
IUPAC Name3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane
SMILESFC1(F)CCCC(CC(CCl)(CCl)C2CCCC2)C1
InChIInChI=1S/C15H24Cl2F2/c16-10-14(11-17,13-5-1-2-6-13)8-12-4-3-7-15(18,19)9-12/h12-13H,1-11H2
InChIKeyBBMCLMBTTCWCFS-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.26
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane
CID 155238986
1-Tert-butyl-4-chloro-2,3-difluorocyclohexane
CID 166561447
1-Tert-butyl-4-chloro-2,5-difluorocyclohexane
CID 166561588
5-Tert-butyl-2-chloro-1,3-difluorocyclohexane
CID 166561589
4-Tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane
CID 114225012
2-Chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane
CID 114225317
3-[2-(Chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane
CID 114225428
3-(3-Chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane
CID 126974567
2-(3-Chloro-2,2-dimethylpropyl)-1,1-difluorocyclopentane
CID 127017203
3-[(2-Chlorocyclopentyl)methyl]-1,1-difluorocyclohexane
CID 130487503
3-[(3-Chlorocyclopentyl)methyl]-1,1-difluorocyclohexane
CID 130487599
3-(3-Chloro-2,2-dimethylpropyl)-1,1-difluorocyclopentane
CID 130487636

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane?
The IUPAC name of 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane (CID 114225467) is 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane.
What is the SMILES notation for 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane?
The canonical SMILES for 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane is FC1(F)CCCC(CC(CCl)(CCl)C2CCCC2)C1.
What is the InChIKey of 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane?
The InChIKey is BBMCLMBTTCWCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Cl2F2/c16-10-14(11-17,13-5-1-2-6-13)8-12-4-3-7-15(18,19)9-12/h12-13H,1-11H2.
What are the key properties of 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane?
3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane has a molecular weight of 313.26 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane is sourced from PubChem (CID 114225467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).