4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde

C16H12F4O3 — CID 143085806

IUPAC4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C16H12F4O3/c1-22-15-6-10(8-21)2-5-14(15)23-9-11-3-4-12(7-13(11)17)16(18,19)20/h2-8H,9H2,1H3
InChIKeyTYIDKGIVPJJNGG-UHFFFAOYSA-N
MW328.26 g/mol
LogP4.24
Rot. Bonds5

About 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde

4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde (PubChem CID 143085806) has the molecular formula C16H12F4O3 and a molecular weight of 328.26 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde
PubChem CID143085806
Molecular FormulaC16H12F4O3
Molecular Weight328.26 g/mol
Exact Mass328.07
IUPAC Name4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C16H12F4O3/c1-22-15-6-10(8-21)2-5-14(15)23-9-11-3-4-12(7-13(11)17)16(18,19)20/h2-8H,9H2,1H3
InChIKeyTYIDKGIVPJJNGG-UHFFFAOYSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 24706374
3-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methoxybenzaldehyde
CID 102876852
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707
4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmethoxybenzaldehyde
CID 86668560
4-[(4-chloro-2-fluorophenyl)methoxy]-3-ethoxybenzaldehyde
CID 114849372
methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate
CID 151454507
3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 141069615
3-[(2-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 818604
4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde
CID 87642906
3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde
CID 39860875
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 121424163

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde (CID 143085806) is 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde?
The InChIKey is TYIDKGIVPJJNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O3/c1-22-15-6-10(8-21)2-5-14(15)23-9-11-3-4-12(7-13(11)17)16(18,19)20/h2-8H,9H2,1H3.
What are the key properties of 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde?
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde has a molecular weight of 328.26 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 143085806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).