2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane

C16H27ClF2 — CID 114225317

IUPAC2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane
SMILESCC1CCC(C(C)(C)CC2CCC(F)(F)C2)C(Cl)C1
InChIInChI=1S/C16H27ClF2/c1-11-4-5-13(14(17)8-11)15(2,3)9-12-6-7-16(18,19)10-12/h11-14H,4-10H2,1-3H3
InChIKeyYHZROTVXMOSEDC-UHFFFAOYSA-N
MW292.84 g/mol
LogP5.88
Rot. Bonds3

About 2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane

2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane (PubChem CID 114225317) has the molecular formula C16H27ClF2 and a molecular weight of 292.84 g/mol. Its IUPAC name is 2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane.

Molecular Properties

Compound Name2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane
PubChem CID114225317
Molecular FormulaC16H27ClF2
Molecular Weight292.84 g/mol
Exact Mass292.18
IUPAC Name2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane
SMILESCC1CCC(C(C)(C)CC2CCC(F)(F)C2)C(Cl)C1
InChIInChI=1S/C16H27ClF2/c1-11-4-5-13(14(17)8-11)15(2,3)9-12-6-7-16(18,19)10-12/h11-14H,4-10H2,1-3H3
InChIKeyYHZROTVXMOSEDC-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.84
LogP ≤ 55.88
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

1-chloro-2-[(2S)-4-[3-(fluoromethyl)cyclopentyl]-2,4-dimethylpentyl]cyclohexane
CID 89751760
4-Tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane
CID 114225012
3-[3-Chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane
CID 114225467
2-Chloro-1-(2,4-dimethylheptan-2-yl)-4-methylcyclohexane
CID 64766444
2-Chloro-1-(2-cyclopentylpropan-2-yl)-4-methylcyclohexane
CID 64766882
2-Chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane
CID 64767059
2-Chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane
CID 64767235
2-Chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane
CID 64767325
4-Tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane
CID 66036716
2-Chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane
CID 82923971
4-Tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane
CID 82945265
4-Butyl-1-(chloromethyl)-1-cyclopentylcyclohexane
CID 82945696

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane?
The IUPAC name of 2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane (CID 114225317) is 2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane.
What is the SMILES notation for 2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane?
The canonical SMILES for 2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane is CC1CCC(C(C)(C)CC2CCC(F)(F)C2)C(Cl)C1.
What is the InChIKey of 2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane?
The InChIKey is YHZROTVXMOSEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClF2/c1-11-4-5-13(14(17)8-11)15(2,3)9-12-6-7-16(18,19)10-12/h11-14H,4-10H2,1-3H3.
What are the key properties of 2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane?
2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane has a molecular weight of 292.84 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane is sourced from PubChem (CID 114225317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).