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

C14H10ClF3O — CID 55158103

IUPAC5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
SMILESCOc1ccc(C(Cl)c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C14H10ClF3O/c1-19-10-4-2-8(3-5-10)13(15)9-6-11(16)14(18)12(17)7-9/h2-7,13H,1H3
InChIKeyDQHBALQENKVLJW-UHFFFAOYSA-N
MW286.68 g/mol
LogP4.44
Rot. Bonds3

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

5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene (PubChem CID 55158103) has the molecular formula C14H10ClF3O and a molecular weight of 286.68 g/mol. Its IUPAC name is 5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
PubChem CID55158103
Molecular FormulaC14H10ClF3O
Molecular Weight286.68 g/mol
Exact Mass286.04
IUPAC Name5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
SMILESCOc1ccc(C(Cl)c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C14H10ClF3O/c1-19-10-4-2-8(3-5-10)13(15)9-6-11(16)14(18)12(17)7-9/h2-7,13H,1H3
InChIKeyDQHBALQENKVLJW-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 54.44
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-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63429318
5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene
CID 63186404
4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene
CID 63427206
1-[chloro-(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzene
CID 61085205
1-chloro-3-[chloro-(4-methoxyphenyl)methyl]benzene
CID 61081166
2-chloro-1-[chloro-(4-methoxyphenyl)methyl]-4-fluorobenzene
CID 63429186
1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene
CID 114020358
3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 62809328
2-chloro-1-[chloro-(3,4-difluorophenyl)methyl]-4-methoxybenzene
CID 63434674
4-[chloro-(4-iodophenyl)methyl]-2-fluoro-1-methoxybenzene
CID 63434160
1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431171
2-[chloro-(4-fluorophenyl)methyl]-1,4-dimethoxybenzene
CID 61085947

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene (CID 55158103) is 5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene is COc1ccc(C(Cl)c2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene?
The InChIKey is DQHBALQENKVLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3O/c1-19-10-4-2-8(3-5-10)13(15)9-6-11(16)14(18)12(17)7-9/h2-7,13H,1H3.
What are the key properties of 5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene?
5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene has a molecular weight of 286.68 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 55158103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).