2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde

C16H14FNO2 — CID 140580485

IUPAC2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde
SMILESCc1ccc(C)c(C(=O)c2cccc(F)c2N)c1C=O
InChIInChI=1S/C16H14FNO2/c1-9-6-7-10(2)14(12(9)8-19)16(20)11-4-3-5-13(17)15(11)18/h3-8H,18H2,1-2H3
InChIKeyQQOHNOHYHBUKJB-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.07
Rot. Bonds3

About 2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde

2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde (PubChem CID 140580485) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde.

Molecular Properties

Compound Name2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde
PubChem CID140580485
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde
SMILESCc1ccc(C)c(C(=O)c2cccc(F)c2N)c1C=O
InChIInChI=1S/C16H14FNO2/c1-9-6-7-10(2)14(12(9)8-19)16(20)11-4-3-5-13(17)15(11)18/h3-8H,18H2,1-2H3
InChIKeyQQOHNOHYHBUKJB-UHFFFAOYSA-N
XLogP3.07
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-formyl-6-methylbenzoic acid
CID 170904709
(2-amino-3-fluorophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102756910
(2-amino-3-fluorophenyl)-(4-hydroxyphenyl)methanone
CID 105489005
(2-amino-3-fluorophenyl)-(2-propan-2-yloxyphenyl)methanone
CID 116597562
2-amino-N-(2,6-difluoro-3-methylphenyl)-3-fluorobenzamide
CID 82818263
2-amino-3-fluoro-N',N'-dimethylbenzohydrazide
CID 83021184
(4-fluoro-2,6-dimethylphenyl)-(2-fluorophenyl)methanone
CID 106876756
2-amino-3-fluoro-N-methylsulfonylbenzamide
CID 103287711
(2-amino-3-fluorophenyl)-pyrimidin-5-ylmethanone
CID 116597591
(2-amino-3-fluorophenyl)-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 67350239
(2-amino-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanone
CID 103133443
1-(2-amino-3-fluorophenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116597713

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde?
The IUPAC name of 2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde (CID 140580485) is 2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde.
What is the SMILES notation for 2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde?
The canonical SMILES for 2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde is Cc1ccc(C)c(C(=O)c2cccc(F)c2N)c1C=O.
What is the InChIKey of 2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde?
The InChIKey is QQOHNOHYHBUKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-9-6-7-10(2)14(12(9)8-19)16(20)11-4-3-5-13(17)15(11)18/h3-8H,18H2,1-2H3.
What are the key properties of 2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde?
2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde has a molecular weight of 271.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-fluorobenzoyl)-3,6-dimethylbenzaldehyde is sourced from PubChem (CID 140580485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).