1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride

C21H23ClF6O3 — CID 159480630

IUPAC1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
SMILESCCCC(O)c1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C21H22F6O3.ClH/c1-2-5-18(28)15-9-10-19(17(13-15)20(22,23)24)29-11-4-7-14-6-3-8-16(12-14)30-21(25,26)27;/h3,6,8-10,12-13,18,28H,2,4-5,7,11H2,1H3;1H
InChIKeyLWYMIBVKAXUVDK-UHFFFAOYSA-N
MW472.85 g/mol
LogP6.87
Rot. Bonds9

About 1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride

1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride (PubChem CID 159480630) has the molecular formula C21H23ClF6O3 and a molecular weight of 472.85 g/mol. Its IUPAC name is 1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
PubChem CID159480630
Molecular FormulaC21H23ClF6O3
Molecular Weight472.85 g/mol
Exact Mass472.12
IUPAC Name1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
SMILESCCCC(O)c1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C21H22F6O3.ClH/c1-2-5-18(28)15-9-10-19(17(13-15)20(22,23)24)29-11-4-7-14-6-3-8-16(12-14)30-21(25,26)27;/h3,6,8-10,12-13,18,28H,2,4-5,7,11H2,1H3;1H
InChIKeyLWYMIBVKAXUVDK-UHFFFAOYSA-N
XLogP6.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]ethyl]pentan-1-ol
CID 162545114
1-[3-(trifluoromethoxy)phenyl]hexan-3-ol
CID 64513226
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol
CID 105096658
1-(3-butylphenyl)butan-1-ol
CID 158563510
ethane;1-[3-(trifluoromethoxy)phenyl]pentan-2-ol
CID 143267662
1-[3-(trifluoromethoxy)phenyl]hexan-3-amine
CID 64505790
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391
3-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-ol
CID 107105020
tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 59407960
tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
CID 86643455
1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 59545774

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The IUPAC name of 1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride (CID 159480630) is 1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride.
What is the SMILES notation for 1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The canonical SMILES for 1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride is CCCC(O)c1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The InChIKey is LWYMIBVKAXUVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6O3.ClH/c1-2-5-18(28)15-9-10-19(17(13-15)20(22,23)24)29-11-4-7-14-6-3-8-16(12-14)30-21(25,26)27;/h3,6,8-10,12-13,18,28H,2,4-5,7,11H2,1H3;1H.
What are the key properties of 1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride has a molecular weight of 472.85 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride is sourced from PubChem (CID 159480630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).