4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde

C21H19F3O — CID 162601202

IUPAC4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde
SMILESCC1(C)CCC=C1c1cc(C=O)ccc1-c1cc(C(F)F)ccc1F
InChIInChI=1S/C21H19F3O/c1-21(2)9-3-4-18(21)16-10-13(12-25)5-7-15(16)17-11-14(20(23)24)6-8-19(17)22/h4-8,10-12,20H,3,9H2,1-2H3
InChIKeyYLQRODNSRBKQHO-UHFFFAOYSA-N
MW344.38 g/mol
LogP6.45
Rot. Bonds4

About 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde

4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde (PubChem CID 162601202) has the molecular formula C21H19F3O and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde
PubChem CID162601202
Molecular FormulaC21H19F3O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde
SMILESCC1(C)CCC=C1c1cc(C=O)ccc1-c1cc(C(F)F)ccc1F
InChIInChI=1S/C21H19F3O/c1-21(2)9-3-4-18(21)16-10-13(12-25)5-7-15(16)17-11-14(20(23)24)6-8-19(17)22/h4-8,10-12,20H,3,9H2,1-2H3
InChIKeyYLQRODNSRBKQHO-UHFFFAOYSA-N
XLogP6.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde?
The IUPAC name of 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde (CID 162601202) is 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde.
What is the SMILES notation for 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde?
The canonical SMILES for 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde is CC1(C)CCC=C1c1cc(C=O)ccc1-c1cc(C(F)F)ccc1F.
What is the InChIKey of 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde?
The InChIKey is YLQRODNSRBKQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O/c1-21(2)9-3-4-18(21)16-10-13(12-25)5-7-15(16)17-11-14(20(23)24)6-8-19(17)22/h4-8,10-12,20H,3,9H2,1-2H3.
What are the key properties of 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde?
4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde has a molecular weight of 344.38 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzaldehyde is sourced from PubChem (CID 162601202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).