2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde

C14H9F3O — CID 172650737

IUPAC2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde
SMILESCc1cc(-c2cc(F)c(F)c(F)c2)ccc1C=O
InChIInChI=1S/C14H9F3O/c1-8-4-9(2-3-10(8)7-18)11-5-12(15)14(17)13(16)6-11/h2-7H,1H3
InChIKeyZSWPJHDYJCEMLE-UHFFFAOYSA-N
MW250.22 g/mol
LogP3.89
Rot. Bonds2

About 2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde

2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde (PubChem CID 172650737) has the molecular formula C14H9F3O and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde.

Molecular Properties

Compound Name2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde
PubChem CID172650737
Molecular FormulaC14H9F3O
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Name2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde
SMILESCc1cc(-c2cc(F)c(F)c(F)c2)ccc1C=O
InChIInChI=1S/C14H9F3O/c1-8-4-9(2-3-10(8)7-18)11-5-12(15)14(17)13(16)6-11/h2-7H,1H3
InChIKeyZSWPJHDYJCEMLE-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-Methylbenzaldehyde
CID 10722
1-Naphthaldehyde
CID 6195
4-Ethylbenzaldehyde
CID 20861
Cuminaldehyde
CID 326
2-Acetylnaphthalene
CID 7122
2,4,6-Trimethylbenzaldehyde
CID 10254
3-Methylbenzaldehyde
CID 12105
2,4-Dimethylacetophenone
CID 6985
2,4-Dimethylbenzaldehyde
CID 61814
3,4-Dimethylbenzaldehyde
CID 22278
2-Naphthalenecarboxaldehyde
CID 6201
4-tert-Butylbenzaldehyde
CID 70324

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde?
The IUPAC name of 2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde (CID 172650737) is 2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde.
What is the SMILES notation for 2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde?
The canonical SMILES for 2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde is Cc1cc(-c2cc(F)c(F)c(F)c2)ccc1C=O.
What is the InChIKey of 2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde?
The InChIKey is ZSWPJHDYJCEMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O/c1-8-4-9(2-3-10(8)7-18)11-5-12(15)14(17)13(16)6-11/h2-7H,1H3.
What are the key properties of 2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde?
2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde has a molecular weight of 250.22 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3,4,5-trifluorophenyl)benzaldehyde is sourced from PubChem (CID 172650737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).