3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde

C9H7F3O — CID 131377052

IUPAC3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde
SMILESCc1cc(C=O)cc(C(F)F)c1F
InChIInChI=1S/C9H7F3O/c1-5-2-6(4-13)3-7(8(5)10)9(11)12/h2-4,9H,1H3
InChIKeyHBLOOXHVWPDEPS-UHFFFAOYSA-N
MW188.15 g/mol
LogP2.88
Rot. Bonds2

About 3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde

3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde (PubChem CID 131377052) has the molecular formula C9H7F3O and a molecular weight of 188.15 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde
PubChem CID131377052
Molecular FormulaC9H7F3O
Molecular Weight188.15 g/mol
Exact Mass188.04
IUPAC Name3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde
SMILESCc1cc(C=O)cc(C(F)F)c1F
InChIInChI=1S/C9H7F3O/c1-5-2-6(4-13)3-7(8(5)10)9(11)12/h2-4,9H,1H3
InChIKeyHBLOOXHVWPDEPS-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde
CID 89139650
3-fluoro-4-hydroxy-5-methylbenzaldehyde
CID 58240544
3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629568
4-(difluoromethoxy)-5-methylbenzene-1,3-dicarbaldehyde
CID 171027705
2-(difluoromethyl)-6-(trifluoromethyl)terephthalaldehyde
CID 171027927
3-fluoro-4-methoxy-5-methylbenzaldehyde
CID 83827035
5-(difluoromethyl)-2-methylpyridine-4-carbaldehyde
CID 130097731
4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
3-amino-4-chloro-5-methylbenzaldehyde
CID 145380642
5-(difluoromethyl)-3-fluoro-4-methylpyridine-2-carbaldehyde
CID 130081157
1-(difluoromethyl)-2-fluoro-3-methylbenzene;ethane
CID 164564324
2-(difluoromethyl)-4-formylbenzoic acid
CID 22101435

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde?
The IUPAC name of 3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde (CID 131377052) is 3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde?
The canonical SMILES for 3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde is Cc1cc(C=O)cc(C(F)F)c1F.
What is the InChIKey of 3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde?
The InChIKey is HBLOOXHVWPDEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O/c1-5-2-6(4-13)3-7(8(5)10)9(11)12/h2-4,9H,1H3.
What are the key properties of 3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde?
3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde has a molecular weight of 188.15 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde is sourced from PubChem (CID 131377052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).