3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde

C19H18F4O2 — CID 160741286

IUPAC3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
SMILESCC(C)c1cc(C=O)cc(F)c1-c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C19H18F4O2/c1-11(2)15-8-12(10-24)9-16(20)17(15)13-4-6-14(7-5-13)18(3,25)19(21,22)23/h4-11,25H,1-3H3
InChIKeyWXUDPPKFVGZUBJ-UHFFFAOYSA-N
MW354.34 g/mol
LogP5.20
Rot. Bonds4

About 3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde

3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde (PubChem CID 160741286) has the molecular formula C19H18F4O2 and a molecular weight of 354.34 g/mol. Its IUPAC name is 3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
PubChem CID160741286
Molecular FormulaC19H18F4O2
Molecular Weight354.34 g/mol
Exact Mass354.12
IUPAC Name3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
SMILESCC(C)c1cc(C=O)cc(F)c1-c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C19H18F4O2/c1-11(2)15-8-12(10-24)9-16(20)17(15)13-4-6-14(7-5-13)18(3,25)19(21,22)23/h4-11,25H,1-3H3
InChIKeyWXUDPPKFVGZUBJ-UHFFFAOYSA-N
XLogP5.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.34
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde;3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
CID 160741285
2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde
CID 139491672
4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde
CID 158617401
1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 23528246
3-propan-2-yl-4-(trifluoromethyl)benzaldehyde
CID 131513542
1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene
CID 54565762
2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzene
CID 169111339
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
CID 46173586
2-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 154534897
4-(2,4,6-trifluorophenyl)benzaldehyde
CID 54910403
4-(4-tert-butylphenyl)-1-fluoro-2-propan-2-ylbenzene
CID 165380601
3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]benzaldehyde;(4-formyl-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 87418752

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde?
The IUPAC name of 3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde (CID 160741286) is 3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde?
The canonical SMILES for 3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde is CC(C)c1cc(C=O)cc(F)c1-c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde?
The InChIKey is WXUDPPKFVGZUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O2/c1-11(2)15-8-12(10-24)9-16(20)17(15)13-4-6-14(7-5-13)18(3,25)19(21,22)23/h4-11,25H,1-3H3.
What are the key properties of 3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde?
3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde has a molecular weight of 354.34 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde is sourced from PubChem (CID 160741286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).