1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate

C26H31F5O2 — CID 139786458

IUPAC1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OC(CCC)C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C26H31F5O2/c1-3-5-6-7-8-9-11-18-12-14-19(15-13-18)20-16-17-21(24(28)23(20)27)25(32)33-22(10-4-2)26(29,30)31/h12-17,22H,3-11H2,1-2H3
InChIKeyHMVVZBMNRCTPQP-UHFFFAOYSA-N
MW470.52 g/mol
LogP8.42
Rot. Bonds12

About 1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate

1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate (PubChem CID 139786458) has the molecular formula C26H31F5O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Name1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate
PubChem CID139786458
Molecular FormulaC26H31F5O2
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OC(CCC)C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C26H31F5O2/c1-3-5-6-7-8-9-11-18-12-14-19(15-13-18)20-16-17-21(24(28)23(20)27)25(32)33-22(10-4-2)26(29,30)31/h12-17,22H,3-11H2,1-2H3
InChIKeyHMVVZBMNRCTPQP-UHFFFAOYSA-N
XLogP8.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 58.42
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

1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate
CID 139786521
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
methyl 2,3-difluoro-4-(4-propylphenyl)benzoate
CID 142331616
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate
CID 140712309
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 139786508
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
CID 22913306
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 169018231

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate?
The IUPAC name of 1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate (CID 139786458) is 1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate.
What is the SMILES notation for 1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate?
The canonical SMILES for 1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)OC(CCC)C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of 1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate?
The InChIKey is HMVVZBMNRCTPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F5O2/c1-3-5-6-7-8-9-11-18-12-14-19(15-13-18)20-16-17-21(24(28)23(20)27)25(32)33-22(10-4-2)26(29,30)31/h12-17,22H,3-11H2,1-2H3.
What are the key properties of 1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate?
1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate has a molecular weight of 470.52 g/mol, XLogP of 8.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate is sourced from PubChem (CID 139786458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).