4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene

C20H21Cl2F3O — CID 66596590

IUPAC4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene
SMILESCCCCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C20H21Cl2F3O/c1-2-3-5-14-8-10-19(16(12-14)20(23,24)25)26-11-4-6-15-7-9-17(21)18(22)13-15/h7-10,12-13H,2-6,11H2,1H3
InChIKeyOZUJSNKPPSCMOB-UHFFFAOYSA-N
MW405.29 g/mol
LogP7.37
Rot. Bonds8

About 4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene

4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene (PubChem CID 66596590) has the molecular formula C20H21Cl2F3O and a molecular weight of 405.29 g/mol. Its IUPAC name is 4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene
PubChem CID66596590
Molecular FormulaC20H21Cl2F3O
Molecular Weight405.29 g/mol
Exact Mass404.09
IUPAC Name4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene
SMILESCCCCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C20H21Cl2F3O/c1-2-3-5-14-8-10-19(16(12-14)20(23,24)25)26-11-4-6-15-7-9-17(21)18(22)13-15/h7-10,12-13H,2-6,11H2,1H3
InChIKeyOZUJSNKPPSCMOB-UHFFFAOYSA-N
XLogP7.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.29
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol
CID 25124726
2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761514
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine
CID 66593848
4-(chloromethyl)-1-propoxy-2-(trifluoromethyl)benzene
CID 63320761
[1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane
CID 145378511
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate
CID 59407830
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene
CID 83934424

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene?
The IUPAC name of 4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene (CID 66596590) is 4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene is CCCCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene?
The InChIKey is OZUJSNKPPSCMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F3O/c1-2-3-5-14-8-10-19(16(12-14)20(23,24)25)26-11-4-6-15-7-9-17(21)18(22)13-15/h7-10,12-13H,2-6,11H2,1H3.
What are the key properties of 4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene?
4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene has a molecular weight of 405.29 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 66596590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).