(E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol

C18H13ClF4N2O2 — CID 69401996

IUPAC(E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol
SMILESOC/C=C/c1nn(Cc2ccc(Cl)cc2F)c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C18H13ClF4N2O2/c19-12-4-3-11(15(20)8-12)10-25-17-9-13(27-18(21,22)23)5-6-14(17)16(24-25)2-1-7-26/h1-6,8-9,26H,7,10H2/b2-1+
InChIKeyKEAYUFMZDUIARP-OWOJBTEDSA-N
MW400.76 g/mol
LogP4.78
Rot. Bonds5

About (E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol

(E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol (PubChem CID 69401996) has the molecular formula C18H13ClF4N2O2 and a molecular weight of 400.76 g/mol. Its IUPAC name is (E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol
PubChem CID69401996
Molecular FormulaC18H13ClF4N2O2
Molecular Weight400.76 g/mol
Exact Mass400.06
IUPAC Name(E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol
SMILESOC/C=C/c1nn(Cc2ccc(Cl)cc2F)c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C18H13ClF4N2O2/c19-12-4-3-11(15(20)8-12)10-25-17-9-13(27-18(21,22)23)5-6-14(17)16(24-25)2-1-7-26/h1-6,8-9,26H,7,10H2/b2-1+
InChIKeyKEAYUFMZDUIARP-OWOJBTEDSA-N
XLogP4.78
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.76
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-en-1-ol
CID 66887451
(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-en-1-ol
CID 69404529
(E)-4-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]but-3-en-1-ol
CID 69401696
5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]pentan-1-ol
CID 69412992
methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate
CID 66888907
4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid
CID 69403212
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid
CID 11682309
3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide
CID 66900737
1-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethoxy)indazole-3-carboxylic acid
CID 66888757
(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 11523788
1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carbohydrazide
CID 66889166
methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylate
CID 66888548

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol (CID 69401996) is (E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol is OC/C=C/c1nn(Cc2ccc(Cl)cc2F)c2cc(OC(F)(F)F)ccc12.
What is the InChIKey of (E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol?
The InChIKey is KEAYUFMZDUIARP-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H13ClF4N2O2/c19-12-4-3-11(15(20)8-12)10-25-17-9-13(27-18(21,22)23)5-6-14(17)16(24-25)2-1-7-26/h1-6,8-9,26H,7,10H2/b2-1+.
What are the key properties of (E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol?
(E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol has a molecular weight of 400.76 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol is sourced from PubChem (CID 69401996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).