2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal

C11H11F3O2 — CID 64666640

IUPAC2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal
SMILESCC(C=O)Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H11F3O2/c1-8(7-15)5-9-3-2-4-10(6-9)16-11(12,13)14/h2-4,6-8H,5H2,1H3
InChIKeyBBOQKIPGALQHHD-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.96
Rot. Bonds4

About 2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal

2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal (PubChem CID 64666640) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal.

Molecular Properties

Compound Name2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal
PubChem CID64666640
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal
SMILESCC(C=O)Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H11F3O2/c1-8(7-15)5-9-3-2-4-10(6-9)16-11(12,13)14/h2-4,6-8H,5H2,1H3
InChIKeyBBOQKIPGALQHHD-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
methyl-[[3-(trifluoromethoxy)phenyl]methyl]phosphane
CID 142185562
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
1-(3-chlorobutyl)-3-(trifluoromethoxy)benzene
CID 64515626
1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 83306649
ethane;1-[3-(trifluoromethoxy)phenyl]pentan-2-ol
CID 143267662
(2R)-1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 86814419
2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one
CID 162576875
methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104840
5-(3-methoxyphenyl)-4-methylpent-2-enal
CID 173433665
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934
2-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 66848411

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal?
The IUPAC name of 2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal (CID 64666640) is 2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal.
What is the SMILES notation for 2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal?
The canonical SMILES for 2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal is CC(C=O)Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal?
The InChIKey is BBOQKIPGALQHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-8(7-15)5-9-3-2-4-10(6-9)16-11(12,13)14/h2-4,6-8H,5H2,1H3.
What are the key properties of 2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal?
2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal has a molecular weight of 232.20 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal is sourced from PubChem (CID 64666640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).