1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol

C13H16F4O2 — CID 107292089

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol
SMILESCCCOCCC(O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H16F4O2/c1-2-6-19-7-5-12(18)9-3-4-10(11(14)8-9)13(15,16)17/h3-4,8,12,18H,2,5-7H2,1H3
InChIKeyOQULZKNKQDKGFW-UHFFFAOYSA-N
MW280.26 g/mol
LogP3.69
Rot. Bonds6

About 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol

1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol (PubChem CID 107292089) has the molecular formula C13H16F4O2 and a molecular weight of 280.26 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol
PubChem CID107292089
Molecular FormulaC13H16F4O2
Molecular Weight280.26 g/mol
Exact Mass280.11
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol
SMILESCCCOCCC(O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H16F4O2/c1-2-6-19-7-5-12(18)9-3-4-10(11(14)8-9)13(15,16)17/h3-4,8,12,18H,2,5-7H2,1H3
InChIKeyOQULZKNKQDKGFW-UHFFFAOYSA-N
XLogP3.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-4-(trifluoromethyl)phenyl]pentan-1-ol
CID 107287355
1-(3-methylphenyl)-3-propoxypropan-1-ol
CID 105077821
2-ethoxy-2-ethyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-ol
CID 107288640
2-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-ol
CID 107288624
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol
CID 105094300
4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797
1-(3-fluoro-4-methoxyphenyl)-2-propoxyethanol
CID 62797147
1-(4-fluoro-3-methylphenyl)-3-(3-methylbutoxy)propan-1-ol
CID 55095039
1-(5-fluoro-3-pyridinyl)-3-propoxypropan-1-ol
CID 105080397
4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine
CID 107291657
(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methoxyethanamine
CID 118021265
1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818370

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol (CID 107292089) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol is CCCOCCC(O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol?
The InChIKey is OQULZKNKQDKGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4O2/c1-2-6-19-7-5-12(18)9-3-4-10(11(14)8-9)13(15,16)17/h3-4,8,12,18H,2,5-7H2,1H3.
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol?
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol has a molecular weight of 280.26 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol is sourced from PubChem (CID 107292089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).