2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate

C20H28F2O3 — CID 18659031

IUPAC2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate
SMILESCCCCCOc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1
InChIInChI=1S/C20H28F2O3/c1-2-3-4-13-24-18-11-9-16(10-12-18)15-5-7-17(8-6-15)20(23)25-14-19(21)22/h9-12,15,17,19H,2-8,13-14H2,1H3
InChIKeyYYSMZTDYHNLPSV-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.34
Rot. Bonds9

About 2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate

2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate (PubChem CID 18659031) has the molecular formula C20H28F2O3 and a molecular weight of 354.44 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate
PubChem CID18659031
Molecular FormulaC20H28F2O3
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate
SMILESCCCCCOc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1
InChIInChI=1S/C20H28F2O3/c1-2-3-4-13-24-18-11-9-16(10-12-18)15-5-7-17(8-6-15)20(23)25-14-19(21)22/h9-12,15,17,19H,2-8,13-14H2,1H3
InChIKeyYYSMZTDYHNLPSV-UHFFFAOYSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 18659029
2,2-difluoroethyl 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 18659034
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
CID 102225300
1-cyclohexyl-4-heptoxybenzene
CID 56628106
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene
CID 19436543
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate (CID 18659031) is 2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate is CCCCCOc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1.
What is the InChIKey of 2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is YYSMZTDYHNLPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O3/c1-2-3-4-13-24-18-11-9-16(10-12-18)15-5-7-17(8-6-15)20(23)25-14-19(21)22/h9-12,15,17,19H,2-8,13-14H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate?
2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 354.44 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18659031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).