1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate

C24H27F5O2 — CID 139786521

IUPAC1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)OC(CCCC)C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C24H27F5O2/c1-3-5-7-8-16-10-12-17(13-11-16)18-14-15-19(22(26)21(18)25)23(30)31-20(9-6-4-2)24(27,28)29/h10-15,20H,3-9H2,1-2H3
InChIKeyWUCSUAPOMCYXKD-UHFFFAOYSA-N
MW442.47 g/mol
LogP7.64
Rot. Bonds10

About 1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate

1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate (PubChem CID 139786521) has the molecular formula C24H27F5O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate.

Molecular Properties

Compound Name1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate
PubChem CID139786521
Molecular FormulaC24H27F5O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)OC(CCCC)C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C24H27F5O2/c1-3-5-7-8-16-10-12-17(13-11-16)18-14-15-19(22(26)21(18)25)23(30)31-20(9-6-4-2)24(27,28)29/h10-15,20H,3-9H2,1-2H3
InChIKeyWUCSUAPOMCYXKD-UHFFFAOYSA-N
XLogP7.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 57.64
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-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate
CID 139786458
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
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
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
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
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
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate?
The IUPAC name of 1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate (CID 139786521) is 1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate.
What is the SMILES notation for 1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate?
The canonical SMILES for 1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)OC(CCCC)C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of 1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate?
The InChIKey is WUCSUAPOMCYXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F5O2/c1-3-5-7-8-16-10-12-17(13-11-16)18-14-15-19(22(26)21(18)25)23(30)31-20(9-6-4-2)24(27,28)29/h10-15,20H,3-9H2,1-2H3.
What are the key properties of 1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate?
1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate has a molecular weight of 442.47 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate is sourced from PubChem (CID 139786521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).