3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde

C18H11F9O3 — CID 122475998

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESO=Cc1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OCC(F)(F)F)c1
InChIInChI=1S/C18H11F9O3/c19-16(20,21)9-30-15-4-10(7-28)3-14(6-15)29-8-11-1-12(17(22,23)24)5-13(2-11)18(25,26)27/h1-7H,8-9H2
InChIKeyARQOEPNRPGKCJP-UHFFFAOYSA-N
MW446.27 g/mol
LogP6.06
Rot. Bonds6

About 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde (PubChem CID 122475998) has the molecular formula C18H11F9O3 and a molecular weight of 446.27 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde
PubChem CID122475998
Molecular FormulaC18H11F9O3
Molecular Weight446.27 g/mol
Exact Mass446.06
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESO=Cc1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OCC(F)(F)F)c1
InChIInChI=1S/C18H11F9O3/c19-16(20,21)9-30-15-4-10(7-28)3-14(6-15)29-8-11-1-12(17(22,23)24)5-13(2-11)18(25,26)27/h1-7H,8-9H2
InChIKeyARQOEPNRPGKCJP-UHFFFAOYSA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.27
LogP ≤ 56.06
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-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)benzaldehyde
CID 122475730
3-[(2,6-dichlorophenyl)methoxy]-5-(trifluoromethyl)benzaldehyde
CID 122475914
3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde
CID 122476736
3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde
CID 172652381
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol
CID 146557382
3-chloro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 122476454
3,5-bis[(4-ethoxyphenyl)methoxy]benzaldehyde
CID 25120528
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde
CID 122475861
3-bromo-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 122476289
3-[(4-tert-butylphenyl)methoxy]-5-methylbenzaldehyde
CID 122476290
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid
CID 22314504
5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174426822

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde (CID 122475998) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde is O=Cc1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OCC(F)(F)F)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde?
The InChIKey is ARQOEPNRPGKCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F9O3/c19-16(20,21)9-30-15-4-10(7-28)3-14(6-15)29-8-11-1-12(17(22,23)24)5-13(2-11)18(25,26)27/h1-7H,8-9H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde?
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde has a molecular weight of 446.27 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde is sourced from PubChem (CID 122475998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).