1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine

C18H17Cl2F2NO2 — CID 144965311

IUPAC1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine
SMILESC=C(N)c1c(F)ccc(OCCCCOc2ccc(Cl)cc2Cl)c1F
InChIInChI=1S/C18H17Cl2F2NO2/c1-11(23)17-14(21)5-7-16(18(17)22)25-9-3-2-8-24-15-6-4-12(19)10-13(15)20/h4-7,10H,1-3,8-9,23H2
InChIKeySJMZAKYTMZXGAO-UHFFFAOYSA-N
MW388.24 g/mol
LogP5.44
Rot. Bonds8

About 1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine

1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine (PubChem CID 144965311) has the molecular formula C18H17Cl2F2NO2 and a molecular weight of 388.24 g/mol. Its IUPAC name is 1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine.

Molecular Properties

Compound Name1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine
PubChem CID144965311
Molecular FormulaC18H17Cl2F2NO2
Molecular Weight388.24 g/mol
Exact Mass387.06
IUPAC Name1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine
SMILESC=C(N)c1c(F)ccc(OCCCCOc2ccc(Cl)cc2Cl)c1F
InChIInChI=1S/C18H17Cl2F2NO2/c1-11(23)17-14(21)5-7-16(18(17)22)25-9-3-2-8-24-15-6-4-12(19)10-13(15)20/h4-7,10H,1-3,8-9,23H2
InChIKeySJMZAKYTMZXGAO-UHFFFAOYSA-N
XLogP5.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.24
LogP ≤ 55.44
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

3,5-Dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline
CID 14100727
[4-(2,4-Dichlorophenoxy)-3-fluorophenyl]methanamine
CID 28966222
N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
CID 56997387
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
CID 57030421
N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
CID 57218543
N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
CID 57279464
N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
CID 57318232
3,5-Dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol
CID 57318878
3-Chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]aniline
CID 68214934
(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)-3-methoxypropan-1-amine
CID 89544280
3-[4-(2,4-Dichlorophenoxy)butoxy]-2,6-difluorobenzamide
CID 123302399
3-(2,4-dichlorophenoxy)-N-[(3-fluorophenyl)methyl]pent-1-en-2-amine
CID 144509351

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine?
The IUPAC name of 1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine (CID 144965311) is 1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine.
What is the SMILES notation for 1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine?
The canonical SMILES for 1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine is C=C(N)c1c(F)ccc(OCCCCOc2ccc(Cl)cc2Cl)c1F.
What is the InChIKey of 1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine?
The InChIKey is SJMZAKYTMZXGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F2NO2/c1-11(23)17-14(21)5-7-16(18(17)22)25-9-3-2-8-24-15-6-4-12(19)10-13(15)20/h4-7,10H,1-3,8-9,23H2.
What are the key properties of 1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine?
1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine has a molecular weight of 388.24 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorophenyl]ethenamine is sourced from PubChem (CID 144965311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).