(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate

C28H35F3O2 — CID 19825323

IUPAC(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
SMILESCCCCCCCC1CCC(c2ccc(C(=O)OC(c3ccccc3)C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H35F3O2/c1-2-3-4-5-7-10-21-13-15-22(16-14-21)23-17-19-25(20-18-23)27(32)33-26(28(29,30)31)24-11-8-6-9-12-24/h6,8-9,11-12,17-22,26H,2-5,7,10,13-16H2,1H3
InChIKeyFWXLNLPYNLQDPM-UHFFFAOYSA-N
MW460.58 g/mol
LogP8.78
Rot. Bonds10

About (2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate

(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate (PubChem CID 19825323) has the molecular formula C28H35F3O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
PubChem CID19825323
Molecular FormulaC28H35F3O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
SMILESCCCCCCCC1CCC(c2ccc(C(=O)OC(c3ccccc3)C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H35F3O2/c1-2-3-4-5-7-10-21-13-15-22(16-14-21)23-17-19-25(20-18-23)27(32)33-26(28(29,30)31)24-11-8-6-9-12-24/h6,8-9,11-12,17-22,26H,2-5,7,10,13-16H2,1H3
InChIKeyFWXLNLPYNLQDPM-UHFFFAOYSA-N
XLogP8.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 129226925
(10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate
CID 59445265
dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate
CID 18641737
[4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate
CID 157493251
3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
CID 67825599
[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 59863396

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate?
The IUPAC name of (2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate (CID 19825323) is (2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate.
What is the SMILES notation for (2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate?
The canonical SMILES for (2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate is CCCCCCCC1CCC(c2ccc(C(=O)OC(c3ccccc3)C(F)(F)F)cc2)CC1.
What is the InChIKey of (2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate?
The InChIKey is FWXLNLPYNLQDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3O2/c1-2-3-4-5-7-10-21-13-15-22(16-14-21)23-17-19-25(20-18-23)27(32)33-26(28(29,30)31)24-11-8-6-9-12-24/h6,8-9,11-12,17-22,26H,2-5,7,10,13-16H2,1H3.
What are the key properties of (2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate?
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate has a molecular weight of 460.58 g/mol, XLogP of 8.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate is sourced from PubChem (CID 19825323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).