(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate

C24H21F5N2O2 — CID 20708877

IUPAC(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C24H21F5N2O2/c1-2-3-4-5-6-7-14-12-30-23(31-13-14)15-8-17(25)21(18(26)9-15)24(32)33-16-10-19(27)22(29)20(28)11-16/h8-13H,2-7H2,1H3
InChIKeyLNGRVNDXADFPER-UHFFFAOYSA-N
MW464.43 g/mol
LogP6.57
Rot. Bonds9

About (3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate

(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate (PubChem CID 20708877) has the molecular formula C24H21F5N2O2 and a molecular weight of 464.43 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate
PubChem CID20708877
Molecular FormulaC24H21F5N2O2
Molecular Weight464.43 g/mol
Exact Mass464.15
IUPAC Name(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C24H21F5N2O2/c1-2-3-4-5-6-7-14-12-30-23(31-13-14)15-8-17(25)21(18(26)9-15)24(32)33-16-10-19(27)22(29)20(28)11-16/h8-13H,2-7H2,1H3
InChIKeyLNGRVNDXADFPER-UHFFFAOYSA-N
XLogP6.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708965
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54136465
[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate
CID 21246980
[3-fluoro-4-(5-hexylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 21246992
[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 158660178
[4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate
CID 58028442
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708922
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate (CID 20708877) is (3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate is CCCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate?
The InChIKey is LNGRVNDXADFPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N2O2/c1-2-3-4-5-6-7-14-12-30-23(31-13-14)15-8-17(25)21(18(26)9-15)24(32)33-16-10-19(27)22(29)20(28)11-16/h8-13H,2-7H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate?
(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate has a molecular weight of 464.43 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 20708877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).