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

C16H14ClF3O — CID 103303705

IUPAC1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene
SMILESCOc1ccc(CCC(Cl)c2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C16H14ClF3O/c1-21-11-5-2-10(3-6-11)4-7-13(17)12-8-15(19)16(20)9-14(12)18/h2-3,5-6,8-9,13H,4,7H2,1H3
InChIKeyWMPQXCKKACVUQG-UHFFFAOYSA-N
MW314.73 g/mol
LogP5.03
Rot. Bonds5

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

1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene (PubChem CID 103303705) has the molecular formula C16H14ClF3O and a molecular weight of 314.73 g/mol. Its IUPAC name is 1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene.

Molecular Properties

Compound Name1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene
PubChem CID103303705
Molecular FormulaC16H14ClF3O
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene
SMILESCOc1ccc(CCC(Cl)c2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C16H14ClF3O/c1-21-11-5-2-10(3-6-11)4-7-13(17)12-8-15(19)16(20)9-14(12)18/h2-3,5-6,8-9,13H,4,7H2,1H3
InChIKeyWMPQXCKKACVUQG-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.73
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4-difluorobenzene
CID 63433827
2-chloro-1-[1-chloro-3-(4-methoxyphenyl)propyl]-4-methoxybenzene
CID 63434589
2-(4-methoxyphenyl)-1-(2,4,5-trifluorophenyl)ethanamine
CID 103301772
1-(5-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 114886007
1-bromo-4-[1-chloro-3-(4-methoxyphenyl)propyl]benzene
CID 55199636
2-bromo-4-[1-chloro-3-(4-methoxyphenyl)propyl]-1-methoxybenzene
CID 63427270
1-(5-chloroheptyl)-4-methoxybenzene
CID 65443850
1-(4-chloro-3-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine
CID 107892055
1-(5-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 114894603
1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304043
3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene
CID 80530344
1-(2-chloro-5-fluorophenyl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 105397498

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene?
The IUPAC name of 1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene (CID 103303705) is 1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene.
What is the SMILES notation for 1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene?
The canonical SMILES for 1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene is COc1ccc(CCC(Cl)c2cc(F)c(F)cc2F)cc1.
What is the InChIKey of 1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene?
The InChIKey is WMPQXCKKACVUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3O/c1-21-11-5-2-10(3-6-11)4-7-13(17)12-8-15(19)16(20)9-14(12)18/h2-3,5-6,8-9,13H,4,7H2,1H3.
What are the key properties of 1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene?
1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene has a molecular weight of 314.73 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene is sourced from PubChem (CID 103303705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).