1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol

C21H16F6O2 — CID 159669707

IUPAC1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
SMILESFC(F)(F)c1ccc(OCc2ccccc2)cc1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3O.C7H5F3O/c15-14(16,17)12-6-8-13(9-7-12)18-10-11-4-2-1-3-5-11;8-7(9,10)5-1-3-6(11)4-2-5/h1-9H,10H2;1-4,11H
InChIKeyMTVPNSRVFUSSAT-UHFFFAOYSA-N
MW414.35 g/mol
LogP6.70
Rot. Bonds3

About 1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol

1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol (PubChem CID 159669707) has the molecular formula C21H16F6O2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
PubChem CID159669707
Molecular FormulaC21H16F6O2
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC Name1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
SMILESFC(F)(F)c1ccc(OCc2ccccc2)cc1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3O.C7H5F3O/c15-14(16,17)12-6-8-13(9-7-12)18-10-11-4-2-1-3-5-11;8-7(9,10)5-1-3-6(11)4-2-5/h1-9H,10H2;1-4,11H
InChIKeyMTVPNSRVFUSSAT-UHFFFAOYSA-N
XLogP6.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.35
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)aniline
CID 23393373
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene
CID 140928916
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 166627714
1,3-diphenylbenzene;4-phenylmethoxyphenol
CID 70041760
2-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanamine
CID 105348964
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile
CID 135176100
4-(trifluoromethyl)(18F)phenol
CID 71660610

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol?
The IUPAC name of 1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol (CID 159669707) is 1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol.
What is the SMILES notation for 1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol?
The canonical SMILES for 1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol is FC(F)(F)c1ccc(OCc2ccccc2)cc1.Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol?
The InChIKey is MTVPNSRVFUSSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O.C7H5F3O/c15-14(16,17)12-6-8-13(9-7-12)18-10-11-4-2-1-3-5-11;8-7(9,10)5-1-3-6(11)4-2-5/h1-9H,10H2;1-4,11H.
What are the key properties of 1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol?
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol has a molecular weight of 414.35 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol is sourced from PubChem (CID 159669707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).