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

C38H35F9O4 — CID 160741285

IUPAC2,3-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
SMILESCC(C)c1cc(C=O)c(F)c(F)c1-c1ccc(C(C)(O)C(F)(F)F)cc1.CC(C)c1cc(C=O)cc(F)c1-c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C19H17F5O2.C19H18F4O2/c1-10(2)14-8-12(9-25)16(20)17(21)15(14)11-4-6-13(7-5-11)18(3,26)19(22,23)24;1-11(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/h4-10,26H,1-3H3;4-11,25H,1-3H3
InChIKeyRVPSFHIXZFXJPA-UHFFFAOYSA-N
MW726.68 g/mol
LogP10.54
Rot. Bonds8

About 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

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 (PubChem CID 160741285) has the molecular formula C38H35F9O4 and a molecular weight of 726.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-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
PubChem CID160741285
Molecular FormulaC38H35F9O4
Molecular Weight726.68 g/mol
Exact Mass726.24
IUPAC Name2,3-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
SMILESCC(C)c1cc(C=O)c(F)c(F)c1-c1ccc(C(C)(O)C(F)(F)F)cc1.CC(C)c1cc(C=O)cc(F)c1-c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C19H17F5O2.C19H18F4O2/c1-10(2)14-8-12(9-25)16(20)17(21)15(14)11-4-6-13(7-5-11)18(3,26)19(22,23)24;1-11(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/h4-10,26H,1-3H3;4-11,25H,1-3H3
InChIKeyRVPSFHIXZFXJPA-UHFFFAOYSA-N
XLogP10.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.68
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
CID 160741286
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
2-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 154534897
4,5-difluoro-2-(2-hydroxypropan-2-yl)benzaldehyde
CID 117289072
1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene
CID 54565762
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
CID 46173586
2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde
CID 169111091
2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzene
CID 169111339
4-propan-2-ylbenzene-1,3-dicarbaldehyde
CID 86643444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(C=O)c(F)c(F)c1-c1ccc(C(C)(O)C(F)(F)F)cc1.CC(C)c1cc(C=O)cc(F)c1-c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is RVPSFHIXZFXJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5O2.C19H18F4O2/c1-10(2)14-8-12(9-25)16(20)17(21)15(14)11-4-6-13(7-5-11)18(3,26)19(22,23)24;1-11(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/h4-10,26H,1-3H3;4-11,25H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 726.68 g/mol, XLogP of 10.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160741285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).