2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate

C20H20F4O3 — CID 21180058

IUPAC2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate
SMILESCCCCOc1ccc(-c2ccc(C(=O)OCC(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C20H20F4O3/c1-2-3-12-26-17-10-8-15(9-11-17)14-4-6-16(7-5-14)18(25)27-13-20(23,24)19(21)22/h4-11,19H,2-3,12-13H2,1H3
InChIKeyHAJDZQZGLLBVBQ-UHFFFAOYSA-N
MW384.37 g/mol
LogP5.59
Rot. Bonds9

About 2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate

2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate (PubChem CID 21180058) has the molecular formula C20H20F4O3 and a molecular weight of 384.37 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate
PubChem CID21180058
Molecular FormulaC20H20F4O3
Molecular Weight384.37 g/mol
Exact Mass384.13
IUPAC Name2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate
SMILESCCCCOc1ccc(-c2ccc(C(=O)OCC(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C20H20F4O3/c1-2-3-12-26-17-10-8-15(9-11-17)14-4-6-16(7-5-14)18(25)27-13-20(23,24)19(21)22/h4-11,19H,2-3,12-13H2,1H3
InChIKeyHAJDZQZGLLBVBQ-UHFFFAOYSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.37
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate
CID 19776078
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
CID 88619842
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
CID 91742160
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
propyl 4-butoxybenzoate
CID 43389566
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate
CID 100965845
4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
CID 145295362
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate (CID 21180058) is 2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate is CCCCOc1ccc(-c2ccc(C(=O)OCC(F)(F)C(F)F)cc2)cc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate?
The InChIKey is HAJDZQZGLLBVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4O3/c1-2-3-12-26-17-10-8-15(9-11-17)14-4-6-16(7-5-14)18(25)27-13-20(23,24)19(21)22/h4-11,19H,2-3,12-13H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate?
2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate has a molecular weight of 384.37 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate is sourced from PubChem (CID 21180058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).