(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid

C18H11F5N2O2 — CID 11523788

IUPAC(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(Cc2ccc(F)cc2F)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H11F5N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+
InChIKeyLINPBKCBKQDZKH-AATRIKPKSA-N
MW382.29 g/mol
LogP4.48
Rot. Bonds4

About (E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid

(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid (PubChem CID 11523788) has the molecular formula C18H11F5N2O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
PubChem CID11523788
Molecular FormulaC18H11F5N2O2
Molecular Weight382.29 g/mol
Exact Mass382.07
IUPAC Name(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(Cc2ccc(F)cc2F)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H11F5N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+
InChIKeyLINPBKCBKQDZKH-AATRIKPKSA-N
XLogP4.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[3-(2,5-difluorophenyl)indazol-1-yl]acetate
CID 73506262
Methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]indazol-1-yl]acetate
CID 73507132
Methyl 2-(3-(3-fluorophenyl)-1H-indazol-1-yl)acetate
CID 49835858
Methyl 2-[3-(2-fluorophenyl)indazol-1-yl]acetate
CID 73505836
Methyl 2-[3-(2,6-difluorophenyl)indazol-1-yl]acetate
CID 73506475
Methyl 2-[3-(2,3-difluorophenyl)indazol-1-yl]acetate
CID 73506477
Methyl 2-[3-[3-(trifluoromethyl)phenyl]indazol-1-yl]acetate
CID 73506914
2-(3-phenyl-1H-indazol-1-yl)propanoic acid
CID 20888249
1H-Indazole-1-acetic acid, 3-phenyl-
CID 5309553
Methyl 2-[3-(2,4-difluorophenyl)indazol-1-yl]acetate
CID 73506913
4-(3-phenyl-1H-indazol-1-yl)butanoic acid
CID 5307487
4-p-Tolyl-7-trifluoromethyl-1,2-dihydro-3,9,9a-triaza-fluorene
CID 25161740

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid (CID 11523788) is (E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1nn(Cc2ccc(F)cc2F)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of (E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
The InChIKey is LINPBKCBKQDZKH-AATRIKPKSA-N. The full InChI is InChI=1S/C18H11F5N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+.
What are the key properties of (E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid has a molecular weight of 382.29 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 11523788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).