N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide

C21H18Cl3F4NO3 — CID 19356543

IUPACN-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCCCOc1c(F)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18Cl3F4NO3/c22-16-11-15(31-10-7-18(23)24)12-17(25)19(16)32-9-2-1-8-29-20(30)13-3-5-14(6-4-13)21(26,27)28/h3-7,11-12H,1-2,8-10H2,(H,29,30)
InChIKeyATLYEQDHNBWMDK-UHFFFAOYSA-N
MW514.73 g/mol
LogP6.78
Rot. Bonds10

About N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide

N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide (PubChem CID 19356543) has the molecular formula C21H18Cl3F4NO3 and a molecular weight of 514.73 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide
PubChem CID19356543
Molecular FormulaC21H18Cl3F4NO3
Molecular Weight514.73 g/mol
Exact Mass513.03
IUPAC NameN-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCCCOc1c(F)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18Cl3F4NO3/c22-16-11-15(31-10-7-18(23)24)12-17(25)19(16)32-9-2-1-8-29-20(30)13-3-5-14(6-4-13)21(26,27)28/h3-7,11-12H,1-2,8-10H2,(H,29,30)
InChIKeyATLYEQDHNBWMDK-UHFFFAOYSA-N
XLogP6.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.73
LogP ≤ 56.78
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

N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide
CID 19356497
N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide
CID 19356554
N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
CID 57318232
N-[3-(2,6-dichloro-4-hydroxyphenoxy)propyl]-4-(trifluoromethyl)benzamide
CID 23218369
methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate
CID 19356488
2,4-dichloro-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]benzamide
CID 19356552
(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430274
4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one
CID 86613088
1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone
CID 22318626
(E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430098
N-[7-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020
3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid
CID 22318624

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide (CID 19356543) is N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide is O=C(NCCCCOc1c(F)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ATLYEQDHNBWMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3F4NO3/c22-16-11-15(31-10-7-18(23)24)12-17(25)19(16)32-9-2-1-8-29-20(30)13-3-5-14(6-4-13)21(26,27)28/h3-7,11-12H,1-2,8-10H2,(H,29,30).
What are the key properties of N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide?
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide has a molecular weight of 514.73 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 19356543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).