[4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride

C20H24ClF3N2O3 — CID 68872755

IUPAC[4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1ccc(C(CCOc2ccc(F)c(F)c2F)N(C)C)cc1.Cl
InChIInChI=1S/C20H23F3N2O3.ClH/c1-24(2)16(11-12-27-17-10-9-15(21)18(22)19(17)23)13-5-7-14(8-6-13)28-20(26)25(3)4;/h5-10,16H,11-12H2,1-4H3;1H
InChIKeyCGPCIPAAZMDKDE-UHFFFAOYSA-N
MW432.87 g/mol
LogP4.66
Rot. Bonds7

About [4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride

[4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 68872755) has the molecular formula C20H24ClF3N2O3 and a molecular weight of 432.87 g/mol. Its IUPAC name is [4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
PubChem CID68872755
Molecular FormulaC20H24ClF3N2O3
Molecular Weight432.87 g/mol
Exact Mass432.14
IUPAC Name[4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1ccc(C(CCOc2ccc(F)c(F)c2F)N(C)C)cc1.Cl
InChIInChI=1S/C20H23F3N2O3.ClH/c1-24(2)16(11-12-27-17-10-9-15(21)18(22)19(17)23)13-5-7-14(8-6-13)28-20(26)25(3)4;/h5-10,16H,11-12H2,1-4H3;1H
InChIKeyCGPCIPAAZMDKDE-UHFFFAOYSA-N
XLogP4.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68822128
[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68819435
[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
CID 68819436
[4-[1-(dimethylamino)-3-(4-methylthiophen-2-yl)oxypropyl]-2-methylphenyl] N,N-dimethylcarbamate
CID 68819657
[4-[1-(methylamino)-3-phenoxypropyl]phenyl] N,N-dimethylcarbamate
CID 25050115
[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818703
1-butoxy-2,3,4-trifluorobenzene
CID 53441447
[4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 139959807
5-(dimethylamino)-5-(4-ethoxy-3-fluorophenyl)pentan-2-one
CID 116910641
(2,3,4-trifluorophenyl) 3-oxobutanoate
CID 150304039
2-(2,3,4-trifluorophenoxy)ethanol
CID 117051245
1-(2,3,4-trifluorophenoxy)propan-2-amine
CID 83396701

Frequently Asked Questions

What is the IUPAC name of [4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride (CID 68872755) is [4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride is CN(C)C(=O)Oc1ccc(C(CCOc2ccc(F)c(F)c2F)N(C)C)cc1.Cl.
What is the InChIKey of [4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is CGPCIPAAZMDKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3.ClH/c1-24(2)16(11-12-27-17-10-9-15(21)18(22)19(17)23)13-5-7-14(8-6-13)28-20(26)25(3)4;/h5-10,16H,11-12H2,1-4H3;1H.
What are the key properties of [4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
[4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 432.87 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(dimethylamino)-3-(2,3,4-trifluorophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 68872755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).