1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene

C17H17F3O2 — CID 70229700

IUPAC1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene
SMILESFC(F)(F)CCCOCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H17F3O2/c18-17(19,20)10-5-11-21-13-14-6-4-9-16(12-14)22-15-7-2-1-3-8-15/h1-4,6-9,12H,5,10-11,13H2
InChIKeyUDFDJZRJHPHMDV-UHFFFAOYSA-N
MW310.31 g/mol
LogP5.34
Rot. Bonds7

About 1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene

1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene (PubChem CID 70229700) has the molecular formula C17H17F3O2 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene.

Molecular Properties

Compound Name1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene
PubChem CID70229700
Molecular FormulaC17H17F3O2
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene
SMILESFC(F)(F)CCCOCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H17F3O2/c18-17(19,20)10-5-11-21-13-14-6-4-9-16(12-14)22-15-7-2-1-3-8-15/h1-4,6-9,12H,5,10-11,13H2
InChIKeyUDFDJZRJHPHMDV-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.31
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
1-bromo-3-[(3-phenoxyphenyl)methoxymethyl]benzene
CID 67395522
1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 13194645
4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol
CID 82788667
1-[2-[(3-phenoxyphenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 67898556
2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 107881260
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene
CID 88526871
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 19828146
1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene
CID 54487108
2-chloro-4-(4,4,4-trifluorobutoxymethyl)pyridine
CID 82788913

Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene?
The IUPAC name of 1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene (CID 70229700) is 1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene.
What is the SMILES notation for 1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene?
The canonical SMILES for 1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene is FC(F)(F)CCCOCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene?
The InChIKey is UDFDJZRJHPHMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O2/c18-17(19,20)10-5-11-21-13-14-6-4-9-16(12-14)22-15-7-2-1-3-8-15/h1-4,6-9,12H,5,10-11,13H2.
What are the key properties of 1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene?
1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene has a molecular weight of 310.31 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene is sourced from PubChem (CID 70229700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).