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

C19H13F5N2O2 — CID 142719622

IUPAC(E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1nn(C(F)(F)F)c2cccc(Cc3ccc(F)cc3F)c12)C(=O)O
InChIInChI=1S/C19H13F5N2O2/c1-10(18(27)28)7-15-17-12(8-11-5-6-13(20)9-14(11)21)3-2-4-16(17)26(25-15)19(22,23)24/h2-7,9H,8H2,1H3,(H,27,28)/b10-7+
InChIKeyMXAYLXTYJDPWIC-JXMROGBWSA-N
MW396.32 g/mol
LogP4.87
Rot. Bonds4

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

(E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid (PubChem CID 142719622) has the molecular formula C19H13F5N2O2 and a molecular weight of 396.32 g/mol. Its IUPAC name is (E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid
PubChem CID142719622
Molecular FormulaC19H13F5N2O2
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name(E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1nn(C(F)(F)F)c2cccc(Cc3ccc(F)cc3F)c12)C(=O)O
InChIInChI=1S/C19H13F5N2O2/c1-10(18(27)28)7-15-17-12(8-11-5-6-13(20)9-14(11)21)3-2-4-16(17)26(25-15)19(22,23)24/h2-7,9H,8H2,1H3,(H,27,28)/b10-7+
InChIKeyMXAYLXTYJDPWIC-JXMROGBWSA-N
XLogP4.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.87
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

2-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid
CID 142719623
(E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 142719645
(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enoic acid
CID 22292345
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enoic acid
CID 131513172
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 170873034
3-(2,4-difluorophenyl)-2,2-difluoropropanoic acid
CID 116838253
(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid
CID 170873356
2,4-difluoro-1-[(Z)-3-fluoro-2-methylprop-2-enyl]benzene
CID 69132615
(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid
CID 170873493
4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613056
3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid
CID 66888732
4-(2,4-difluorophenyl)butan-2-one
CID 62197971

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid (CID 142719622) is (E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid is C/C(=C\c1nn(C(F)(F)F)c2cccc(Cc3ccc(F)cc3F)c12)C(=O)O.
What is the InChIKey of (E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid?
The InChIKey is MXAYLXTYJDPWIC-JXMROGBWSA-N. The full InChI is InChI=1S/C19H13F5N2O2/c1-10(18(27)28)7-15-17-12(8-11-5-6-13(20)9-14(11)21)3-2-4-16(17)26(25-15)19(22,23)24/h2-7,9H,8H2,1H3,(H,27,28)/b10-7+.
What are the key properties of (E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid?
(E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid has a molecular weight of 396.32 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2,4-difluorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 142719622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).