5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene

C15H12ClF3O — CID 63429318

IUPAC5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene
SMILESCCOc1ccc(C(Cl)c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C15H12ClF3O/c1-2-20-11-5-3-9(4-6-11)14(16)10-7-12(17)15(19)13(18)8-10/h3-8,14H,2H2,1H3
InChIKeyCPNJPDFNPISJRD-UHFFFAOYSA-N
MW300.71 g/mol
LogP4.83
Rot. Bonds4

About 5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene

5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene (PubChem CID 63429318) has the molecular formula C15H12ClF3O and a molecular weight of 300.71 g/mol. Its IUPAC name is 5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene
PubChem CID63429318
Molecular FormulaC15H12ClF3O
Molecular Weight300.71 g/mol
Exact Mass300.05
IUPAC Name5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene
SMILESCCOc1ccc(C(Cl)c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C15H12ClF3O/c1-2-20-11-5-3-9(4-6-11)14(16)10-7-12(17)15(19)13(18)8-10/h3-8,14H,2H2,1H3
InChIKeyCPNJPDFNPISJRD-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 55158103
1-[chloro-(4-ethoxyphenyl)methyl]-2,3-difluorobenzene
CID 62661101
2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63429360
4-[chloro-(4-ethoxyphenyl)methyl]-1,2-dimethoxybenzene
CID 61082919
1-[chloro-(4-ethoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431022
5-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,2,3-trifluorobenzene
CID 19039041
4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
CID 63437544
5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene
CID 63186404
4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene
CID 114033411
(4-ethoxyphenyl)-(2,4,5-trifluorophenyl)methanamine
CID 103301574
1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene
CID 63429151
(4-ethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methanamine
CID 43474116

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene (CID 63429318) is 5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene is CCOc1ccc(C(Cl)c2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene?
The InChIKey is CPNJPDFNPISJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O/c1-2-20-11-5-3-9(4-6-11)14(16)10-7-12(17)15(19)13(18)8-10/h3-8,14H,2H2,1H3.
What are the key properties of 5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene?
5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene has a molecular weight of 300.71 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 63429318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).