3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol

C19H17F7O3 — CID 146557382

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol
SMILESOc1cc(OCCCCF)cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H17F7O3/c20-3-1-2-4-28-16-8-15(27)9-17(10-16)29-11-12-5-13(18(21,22)23)7-14(6-12)19(24,25)26/h5-10,27H,1-4,11H2
InChIKeyQFZCGWICSFCDTP-UHFFFAOYSA-N
MW426.33 g/mol
LogP6.14
Rot. Bonds8

About 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol (PubChem CID 146557382) has the molecular formula C19H17F7O3 and a molecular weight of 426.33 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol
PubChem CID146557382
Molecular FormulaC19H17F7O3
Molecular Weight426.33 g/mol
Exact Mass426.11
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol
SMILESOc1cc(OCCCCF)cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H17F7O3/c20-3-1-2-4-28-16-8-15(27)9-17(10-16)29-11-12-5-13(18(21,22)23)7-14(6-12)19(24,25)26/h5-10,27H,1-4,11H2
InChIKeyQFZCGWICSFCDTP-UHFFFAOYSA-N
XLogP6.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.33
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol
CID 53305209
3-propoxy-5-(trifluoromethyl)phenol
CID 118342805
6-[3,5-bis(trifluoromethyl)phenoxy]hexan-1-ol
CID 90004068
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde
CID 122475998
3-[[3-chloro-5-(trifluoromethyl)phenyl]methoxy]phenol
CID 146557507
5-[[3-[[3-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(3,5-dihydroxyphenyl)methoxy]phenoxy]methyl]benzene-1,3-diol
CID 58912216
1-propoxy-3,5-bis(trifluoromethyl)benzene
CID 23395147
3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenol
CID 54586280
3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]propan-1-amine;hydrochloride
CID 139814631
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid
CID 22314504
1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene
CID 177395046
2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol
CID 11476479

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol (CID 146557382) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol is Oc1cc(OCCCCF)cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol?
The InChIKey is QFZCGWICSFCDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F7O3/c20-3-1-2-4-28-16-8-15(27)9-17(10-16)29-11-12-5-13(18(21,22)23)7-14(6-12)19(24,25)26/h5-10,27H,1-4,11H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol?
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol has a molecular weight of 426.33 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(4-fluorobutoxy)phenol is sourced from PubChem (CID 146557382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).