1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane

C15H25ClF2 — CID 114225016

IUPAC1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(Cl)C(CC2CCC(F)(F)C2)C1
InChIInChI=1S/C15H25ClF2/c1-10(2)12-3-4-14(16)13(8-12)7-11-5-6-15(17,18)9-11/h10-14H,3-9H2,1-2H3
InChIKeyPDWXWCOCKKWJDB-UHFFFAOYSA-N
MW278.81 g/mol
LogP5.49
Rot. Bonds3

About 1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane

1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane (PubChem CID 114225016) has the molecular formula C15H25ClF2 and a molecular weight of 278.81 g/mol. Its IUPAC name is 1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane
PubChem CID114225016
Molecular FormulaC15H25ClF2
Molecular Weight278.81 g/mol
Exact Mass278.16
IUPAC Name1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(Cl)C(CC2CCC(F)(F)C2)C1
InChIInChI=1S/C15H25ClF2/c1-10(2)12-3-4-14(16)13(8-12)7-11-5-6-15(17,18)9-11/h10-14H,3-9H2,1-2H3
InChIKeyPDWXWCOCKKWJDB-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.81
LogP ≤ 55.49
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-(4,4,4-trifluorobutan-2-yl)cyclohexane
CID 117805595
3-Chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane
CID 140573422
1-Chloro-4-fluoro-2-propan-2-ylcyclohexane
CID 140642493
4-Chloro-2-fluoro-1-propan-2-ylcyclohexane
CID 140704159
1-Chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane
CID 140810116
1-Chloro-4-(2-fluoropropan-2-yl)-2-methylcyclohexane
CID 142286131
1-Chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane
CID 142417635
1-Chloro-4-propan-2-yl-2-(trifluoromethyl)cyclohexane
CID 155056523
1-Chloro-2-fluoro-4-propan-2-ylcyclohexane
CID 166010830
4-Chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexane
CID 166010831
1-(1-Chloroethyl)-3-(trifluoromethyl)cyclohexane
CID 66469444
1-(1-Chloro-2-methylpropyl)-3-(trifluoromethyl)cyclohexane
CID 79298336

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane?
The IUPAC name of 1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane (CID 114225016) is 1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane.
What is the SMILES notation for 1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane?
The canonical SMILES for 1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane is CC(C)C1CCC(Cl)C(CC2CCC(F)(F)C2)C1.
What is the InChIKey of 1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane?
The InChIKey is PDWXWCOCKKWJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClF2/c1-10(2)12-3-4-14(16)13(8-12)7-11-5-6-15(17,18)9-11/h10-14H,3-9H2,1-2H3.
What are the key properties of 1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane?
1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane has a molecular weight of 278.81 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane is sourced from PubChem (CID 114225016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).