5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal

C13H15F3O2 — CID 88661890

IUPAC5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal
SMILESO=CCCCCOCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O2/c14-13(15,16)12-6-4-5-11(9-12)10-18-8-3-1-2-7-17/h4-7,9H,1-3,8,10H2
InChIKeySVEFTNJGIALPPS-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.59
Rot. Bonds7

About 5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal

5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal (PubChem CID 88661890) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal
PubChem CID88661890
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal
SMILESO=CCCCCOCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O2/c14-13(15,16)12-6-4-5-11(9-12)10-18-8-3-1-2-7-17/h4-7,9H,1-3,8,10H2
InChIKeySVEFTNJGIALPPS-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;3-[3-(trifluoromethyl)phenyl]propanal
CID 174932519
4-[3-(trifluoromethyl)phenoxy]butanal
CID 175942247
N-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]ethanamine
CID 62338555
(3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal
CID 89058329
propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
CID 142437514
2-[3-(trifluoromethyl)phenyl]ethyl formate
CID 87333633
2-[[3-(trifluoromethyl)phenyl]methoxyamino]acetic acid
CID 141259351
1-(non-8-enoxymethyl)-4-(trifluoromethyl)benzene
CID 155664426
ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride
CID 68613329
N-[[3-(trifluoromethyl)phenyl]methoxy]methanamine
CID 22356645
14-[(4-methoxyphenyl)methoxy]tetradecanal
CID 25186279
3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 115955486

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal (CID 88661890) is 5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal is O=CCCCCOCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal?
The InChIKey is SVEFTNJGIALPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c14-13(15,16)12-6-4-5-11(9-12)10-18-8-3-1-2-7-17/h4-7,9H,1-3,8,10H2.
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal?
5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal has a molecular weight of 260.25 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal is sourced from PubChem (CID 88661890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).