3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde

C16H14F2O2 — CID 172651369

IUPAC3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde
SMILESCCOc1ccc(C=O)cc1-c1ccc(C(F)F)cc1
InChIInChI=1S/C16H14F2O2/c1-2-20-15-8-3-11(10-19)9-14(15)12-4-6-13(7-5-12)16(17)18/h3-10,16H,2H2,1H3
InChIKeyKKKONBCPGOTWDJ-UHFFFAOYSA-N
MW276.28 g/mol
LogP4.50
Rot. Bonds5

About 3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde

3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde (PubChem CID 172651369) has the molecular formula C16H14F2O2 and a molecular weight of 276.28 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde.

Molecular Properties

Compound Name3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde
PubChem CID172651369
Molecular FormulaC16H14F2O2
Molecular Weight276.28 g/mol
Exact Mass276.10
IUPAC Name3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde
SMILESCCOc1ccc(C=O)cc1-c1ccc(C(F)F)cc1
InChIInChI=1S/C16H14F2O2/c1-2-20-15-8-3-11(10-19)9-14(15)12-4-6-13(7-5-12)16(17)18/h3-10,16H,2H2,1H3
InChIKeyKKKONBCPGOTWDJ-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyphenyl)benzaldehyde
CID 62801534
4-[4-(difluoromethyl)phenyl]benzaldehyde
CID 146027072
2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639427
4-ethoxy-3-ethylbenzaldehyde
CID 53410104
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzaldehyde
CID 22681141
3-(4-fluorophenyl)-4-methoxybenzaldehyde
CID 22391234
3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde
CID 86324040
4-methoxy-3-(4-methylphenyl)benzaldehyde
CID 82038833
3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde
CID 172651383
4-ethoxy-3-(1-hydroxyethoxy)benzaldehyde
CID 21404165
5-(2-ethoxy-5-formylphenyl)thiophene-2-carbonitrile
CID 172651010
5-(difluoromethyl)-2-ethoxyaniline
CID 130524156

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde?
The IUPAC name of 3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde (CID 172651369) is 3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde.
What is the SMILES notation for 3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde?
The canonical SMILES for 3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde is CCOc1ccc(C=O)cc1-c1ccc(C(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde?
The InChIKey is KKKONBCPGOTWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O2/c1-2-20-15-8-3-11(10-19)9-14(15)12-4-6-13(7-5-12)16(17)18/h3-10,16H,2H2,1H3.
What are the key properties of 3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde?
3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde has a molecular weight of 276.28 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde is sourced from PubChem (CID 172651369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).