3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde

C17H12F6O — CID 122475861

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde
SMILESCc1cc(C=O)cc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H12F6O/c1-10-2-11(5-13(3-10)9-24)4-12-6-14(16(18,19)20)8-15(7-12)17(21,22)23/h2-3,5-9H,4H2,1H3
InChIKeyPBRAOHBSXUUXCE-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.44
Rot. Bonds3

About 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde (PubChem CID 122475861) has the molecular formula C17H12F6O and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde
PubChem CID122475861
Molecular FormulaC17H12F6O
Molecular Weight346.27 g/mol
Exact Mass346.08
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde
SMILESCc1cc(C=O)cc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H12F6O/c1-10-2-11(5-13(3-10)9-24)4-12-6-14(16(18,19)20)8-15(7-12)17(21,22)23/h2-3,5-9H,4H2,1H3
InChIKeyPBRAOHBSXUUXCE-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde
CID 122475736
3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde
CID 118581115
3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde
CID 122476121
4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal
CID 170482331
1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
CID 142829661
1-methyl-3-[(E)-prop-1-enyl]-5-(trifluoromethyl)benzene
CID 139526492
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene
CID 158352048
1-methyl-3,5-bis(trifluoromethyl)benzene;propane;prop-1-ene
CID 145201590
3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid
CID 159498877
1-(2-cyclohexylideneethyl)-3-methyl-5-(trifluoromethyl)benzene
CID 165143471
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde (CID 122475861) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde is Cc1cc(C=O)cc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde?
The InChIKey is PBRAOHBSXUUXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O/c1-10-2-11(5-13(3-10)9-24)4-12-6-14(16(18,19)20)8-15(7-12)17(21,22)23/h2-3,5-9H,4H2,1H3.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde has a molecular weight of 346.27 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde is sourced from PubChem (CID 122475861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).