3-(3,3,3-trifluoropropoxy)benzaldehyde

C10H9F3O2 — CID 21071509

IUPAC3-(3,3,3-trifluoropropoxy)benzaldehyde
SMILESO=Cc1cccc(OCCC(F)(F)F)c1
InChIInChI=1S/C10H9F3O2/c11-10(12,13)4-5-15-9-3-1-2-8(6-9)7-14/h1-3,6-7H,4-5H2
InChIKeyBGVVKEHXDLBHMD-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.83
Rot. Bonds4

About 3-(3,3,3-trifluoropropoxy)benzaldehyde

3-(3,3,3-trifluoropropoxy)benzaldehyde (PubChem CID 21071509) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropoxy)benzaldehyde.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropoxy)benzaldehyde
PubChem CID21071509
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name3-(3,3,3-trifluoropropoxy)benzaldehyde
SMILESO=Cc1cccc(OCCC(F)(F)F)c1
InChIInChI=1S/C10H9F3O2/c11-10(12,13)4-5-15-9-3-1-2-8(6-9)7-14/h1-3,6-7H,4-5H2
InChIKeyBGVVKEHXDLBHMD-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.83
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

3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-(fluoromethoxy)benzaldehyde
CID 22718686
3-(3,3-difluoropropoxy)benzaldehyde
CID 83854624
1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde
CID 158545964
3-butoxybenzaldehyde;ethane
CID 91380350
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 87722471
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091
3-[[2-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 141490494
N-[2-(3-formylphenoxy)ethyl]-N-methylacetamide
CID 82037059
3-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzaldehyde
CID 20986486

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropoxy)benzaldehyde?
The IUPAC name of 3-(3,3,3-trifluoropropoxy)benzaldehyde (CID 21071509) is 3-(3,3,3-trifluoropropoxy)benzaldehyde.
What is the SMILES notation for 3-(3,3,3-trifluoropropoxy)benzaldehyde?
The canonical SMILES for 3-(3,3,3-trifluoropropoxy)benzaldehyde is O=Cc1cccc(OCCC(F)(F)F)c1.
What is the InChIKey of 3-(3,3,3-trifluoropropoxy)benzaldehyde?
The InChIKey is BGVVKEHXDLBHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c11-10(12,13)4-5-15-9-3-1-2-8(6-9)7-14/h1-3,6-7H,4-5H2.
What are the key properties of 3-(3,3,3-trifluoropropoxy)benzaldehyde?
3-(3,3,3-trifluoropropoxy)benzaldehyde has a molecular weight of 218.17 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropoxy)benzaldehyde is sourced from PubChem (CID 21071509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).