[(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate

C28H42F4O2 — CID 22848705

IUPAC[(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCCCC[C@H](OC(=O)c1ccc(C2CCC(CCCCC)CC2)cc1F)C(F)(F)F
InChIInChI=1S/C28H42F4O2/c1-3-5-7-8-9-11-13-26(28(30,31)32)34-27(33)24-19-18-23(20-25(24)29)22-16-14-21(15-17-22)12-10-6-4-2/h18-22,26H,3-17H2,1-2H3/t21?,22?,26-/m0/s1
InChIKeyKDDRKIVSFMKAAP-LUFKIMSYSA-N
MW486.63 g/mol
LogP9.52
Rot. Bonds14

About [(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate

[(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate (PubChem CID 22848705) has the molecular formula C28H42F4O2 and a molecular weight of 486.63 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate
PubChem CID22848705
Molecular FormulaC28H42F4O2
Molecular Weight486.63 g/mol
Exact Mass486.31
IUPAC Name[(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCCCC[C@H](OC(=O)c1ccc(C2CCC(CCCCC)CC2)cc1F)C(F)(F)F
InChIInChI=1S/C28H42F4O2/c1-3-5-7-8-9-11-13-26(28(30,31)32)34-27(33)24-19-18-23(20-25(24)29)22-16-14-21(15-17-22)12-10-6-4-2/h18-22,26H,3-17H2,1-2H3/t21?,22?,26-/m0/s1
InChIKeyKDDRKIVSFMKAAP-LUFKIMSYSA-N
XLogP9.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 59.52
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

(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate
CID 175685161
2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one
CID 19101207
1-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
CID 142331736
[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate
CID 70520806
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680
4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid
CID 70257779

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of [(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate (CID 22848705) is [(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for [(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for [(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate is CCCCCCCC[C@H](OC(=O)c1ccc(C2CCC(CCCCC)CC2)cc1F)C(F)(F)F.
What is the InChIKey of [(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate?
The InChIKey is KDDRKIVSFMKAAP-LUFKIMSYSA-N. The full InChI is InChI=1S/C28H42F4O2/c1-3-5-7-8-9-11-13-26(28(30,31)32)34-27(33)24-19-18-23(20-25(24)29)22-16-14-21(15-17-22)12-10-6-4-2/h18-22,26H,3-17H2,1-2H3/t21?,22?,26-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate?
[(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate has a molecular weight of 486.63 g/mol, XLogP of 9.52, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 22848705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).