[4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate

C26H21Cl2F5O2 — CID 13244060

IUPAC[4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1ccc(F)c(C(F)(c2ccc(F)cc2)C(F)F)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H21Cl2F5O2/c1-14(2)23(19-9-6-17(27)12-21(19)28)24(34)35-13-15-3-10-22(30)20(11-15)26(33,25(31)32)16-4-7-18(29)8-5-16/h3-12,14,23,25H,13H2,1-2H3
InChIKeyKTHNCVZIOJYISN-UHFFFAOYSA-N
MW531.35 g/mol
LogP8.23
Rot. Bonds8

About [4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate

[4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate (PubChem CID 13244060) has the molecular formula C26H21Cl2F5O2 and a molecular weight of 531.35 g/mol. Its IUPAC name is [4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate
PubChem CID13244060
Molecular FormulaC26H21Cl2F5O2
Molecular Weight531.35 g/mol
Exact Mass530.08
IUPAC Name[4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1ccc(F)c(C(F)(c2ccc(F)cc2)C(F)F)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H21Cl2F5O2/c1-14(2)23(19-9-6-17(27)12-21(19)28)24(34)35-13-15-3-10-22(30)20(11-15)26(33,25(31)32)16-4-7-18(29)8-5-16/h3-12,14,23,25H,13H2,1-2H3
InChIKeyKTHNCVZIOJYISN-UHFFFAOYSA-N
XLogP8.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.35
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate?
The IUPAC name of [4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate (CID 13244060) is [4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate?
The canonical SMILES for [4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)OCc1ccc(F)c(C(F)(c2ccc(F)cc2)C(F)F)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate?
The InChIKey is KTHNCVZIOJYISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F5O2/c1-14(2)23(19-9-6-17(27)12-21(19)28)24(34)35-13-15-3-10-22(30)20(11-15)26(33,25(31)32)16-4-7-18(29)8-5-16/h3-12,14,23,25H,13H2,1-2H3.
What are the key properties of [4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate?
[4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate has a molecular weight of 531.35 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[1,2,2-trifluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-(2,4-dichlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 13244060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).