4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde

C17H12F6O3 — CID 139492788

IUPAC4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H12F6O3/c1-26-14-8-10(9-24)2-7-13(14)11-3-5-12(6-4-11)15(25,16(18,19)20)17(21,22)23/h2-9,25H,1H3
InChIKeyYSNOSPFQBINSJJ-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.49
Rot. Bonds4

About 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde

4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde (PubChem CID 139492788) has the molecular formula C17H12F6O3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde
PubChem CID139492788
Molecular FormulaC17H12F6O3
Molecular Weight378.27 g/mol
Exact Mass378.07
IUPAC Name4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H12F6O3/c1-26-14-8-10(9-24)2-7-13(14)11-3-5-12(6-4-11)15(25,16(18,19)20)17(21,22)23/h2-9,25H,1H3
InChIKeyYSNOSPFQBINSJJ-UHFFFAOYSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde
CID 139490393
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
CID 46173586
4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde
CID 158617401
4-(5-tert-butyl-2-methoxyphenyl)benzaldehyde
CID 83663000
3-(4-fluorophenyl)-4-methoxybenzaldehyde
CID 22391234
2-(3,4-dimethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118535888
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde
CID 118071467
3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal
CID 142387203
4-methoxy-3-(4-methylphenyl)benzaldehyde
CID 82038833
1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol
CID 156598959
4-(2,3-difluoro-4-methoxyphenyl)benzaldehyde
CID 144969645
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde
CID 89189371

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde?
The IUPAC name of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde (CID 139492788) is 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde?
The InChIKey is YSNOSPFQBINSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O3/c1-26-14-8-10(9-24)2-7-13(14)11-3-5-12(6-4-11)15(25,16(18,19)20)17(21,22)23/h2-9,25H,1H3.
What are the key properties of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde?
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde has a molecular weight of 378.27 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde is sourced from PubChem (CID 139492788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).