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

C16H11F3N2O — CID 140648853

IUPAC1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
SMILESO=Cc1ccc2c(cnn2Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)14-4-2-1-3-12(14)9-21-15-6-5-11(10-22)7-13(15)8-20-21/h1-8,10H,9H2
InChIKeyKRGWVIZHGSMENO-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.92
Rot. Bonds3

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

1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde (PubChem CID 140648853) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
PubChem CID140648853
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
SMILESO=Cc1ccc2c(cnn2Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)14-4-2-1-3-12(14)9-21-15-6-5-11(10-22)7-13(15)8-20-21/h1-8,10H,9H2
InChIKeyKRGWVIZHGSMENO-UHFFFAOYSA-N
XLogP3.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.92
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-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
CID 86654587
1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
CID 86654538
1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazole-5-carbaldehyde
CID 86654628
1-(pyridin-2-ylmethyl)indazole-5-carbaldehyde
CID 123739910
5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86659667
2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
CID 67248554
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 86656521
(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86659610
4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
CID 86659687
2-[4-(indazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-ol
CID 141303420
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one
CID 67240123
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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
The IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde (CID 140648853) is 1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde.
What is the SMILES notation for 1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
The canonical SMILES for 1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde is O=Cc1ccc2c(cnn2Cc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
The InChIKey is KRGWVIZHGSMENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c17-16(18,19)14-4-2-1-3-12(14)9-21-15-6-5-11(10-22)7-13(15)8-20-21/h1-8,10H,9H2.
What are the key properties of 1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde has a molecular weight of 304.27 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde is sourced from PubChem (CID 140648853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).