1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde

C16H10F4N2O — CID 86654587

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
SMILESO=Cc1ccc2c(cnn2Cc2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C16H10F4N2O/c17-13-3-2-11(14(6-13)16(18,19)20)8-22-15-4-1-10(9-23)5-12(15)7-21-22/h1-7,9H,8H2
InChIKeyPDJOPHBFAPCPNO-UHFFFAOYSA-N
MW322.26 g/mol
LogP4.05
Rot. Bonds3

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde (PubChem CID 86654587) has the molecular formula C16H10F4N2O and a molecular weight of 322.26 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
PubChem CID86654587
Molecular FormulaC16H10F4N2O
Molecular Weight322.26 g/mol
Exact Mass322.07
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
SMILESO=Cc1ccc2c(cnn2Cc2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C16H10F4N2O/c17-13-3-2-11(14(6-13)16(18,19)20)8-22-15-4-1-10(9-23)5-12(15)7-21-22/h1-7,9H,8H2
InChIKeyPDJOPHBFAPCPNO-UHFFFAOYSA-N
XLogP4.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
CID 86654538
1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
CID 140648853
1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazole-5-carbaldehyde
CID 86654628
(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 58311853
5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 123571011
5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86659667
1-(pyridin-2-ylmethyl)indazole-5-carbaldehyde
CID 123739910
(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86659610
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 86656521
4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
CID 86659687
2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 58530630
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one
CID 67240123

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde (CID 86654587) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde is O=Cc1ccc2c(cnn2Cc2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
The InChIKey is PDJOPHBFAPCPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O/c17-13-3-2-11(14(6-13)16(18,19)20)8-22-15-4-1-10(9-23)5-12(15)7-21-22/h1-7,9H,8H2.
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde has a molecular weight of 322.26 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde is sourced from PubChem (CID 86654587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).