1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene

C16H15F3O2 — CID 177076526

IUPAC1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene
SMILESCOc1cc(Oc2cc(F)c(F)c(F)c2)ccc1C(C)C
InChIInChI=1S/C16H15F3O2/c1-9(2)12-5-4-10(8-15(12)20-3)21-11-6-13(17)16(19)14(18)7-11/h4-9H,1-3H3
InChIKeyIBVRUBAMUUOMIO-UHFFFAOYSA-N
MW296.29 g/mol
LogP5.03
Rot. Bonds4

About 1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene

1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene (PubChem CID 177076526) has the molecular formula C16H15F3O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene
PubChem CID177076526
Molecular FormulaC16H15F3O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene
SMILESCOc1cc(Oc2cc(F)c(F)c(F)c2)ccc1C(C)C
InChIInChI=1S/C16H15F3O2/c1-9(2)12-5-4-10(8-15(12)20-3)21-11-6-13(17)16(19)14(18)7-11/h4-9H,1-3H3
InChIKeyIBVRUBAMUUOMIO-UHFFFAOYSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.29
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-(3-fluoro-4-propan-2-ylphenoxy)benzene
CID 177076510
4-ethoxy-2-methoxy-1-propan-2-ylbenzene
CID 176811601
1-fluoro-5-methoxy-2,4-di(propan-2-yl)benzene
CID 59409851
(1S)-1-(2,4-dimethoxyphenyl)-N-methylethanamine
CID 15255377
2-methoxy-4-(2-propan-2-ylphenoxy)aniline
CID 55231972
1-fluoro-4-methoxy-2-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene
CID 176686118
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
1-(2,4-dimethoxyphenyl)ethanethiol
CID 43124104
1-[1-(4-fluorophenyl)ethyl]-2,4-dimethoxybenzene
CID 132933151
1,2-difluoro-4-methyl-5-(3-methyl-4-propan-2-ylphenoxy)benzene
CID 177076482
1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane
CID 160777533
1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304043

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene?
The IUPAC name of 1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene (CID 177076526) is 1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene?
The canonical SMILES for 1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene is COc1cc(Oc2cc(F)c(F)c(F)c2)ccc1C(C)C.
What is the InChIKey of 1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene?
The InChIKey is IBVRUBAMUUOMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O2/c1-9(2)12-5-4-10(8-15(12)20-3)21-11-6-13(17)16(19)14(18)7-11/h4-9H,1-3H3.
What are the key properties of 1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene?
1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene has a molecular weight of 296.29 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene is sourced from PubChem (CID 177076526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).