2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane

C22H23Cl2F6NO3 — CID 142242967

IUPAC2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane
SMILESC/C(Cl)=C/COc1ccc(OCCCCOc2cc(C(F)F)cc(C(F)(F)F)n2)c(Cl)c1.CF
InChIInChI=1S/C21H20Cl2F5NO3.CH3F/c1-13(22)6-9-30-15-4-5-17(16(23)12-15)31-7-2-3-8-32-19-11-14(20(24)25)10-18(29-19)21(26,27)28;1-2/h4-6,10-12,20H,2-3,7-9H2,1H3;1H3/b13-6-;
InChIKeyZKQWBGMMTWWMIJ-FJMCHERXSA-N
MW534.32 g/mol
LogP8.04
Rot. Bonds11

About 2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane

2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane (PubChem CID 142242967) has the molecular formula C22H23Cl2F6NO3 and a molecular weight of 534.32 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane.

Molecular Properties

Compound Name2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane
PubChem CID142242967
Molecular FormulaC22H23Cl2F6NO3
Molecular Weight534.32 g/mol
Exact Mass533.10
IUPAC Name2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane
SMILESC/C(Cl)=C/COc1ccc(OCCCCOc2cc(C(F)F)cc(C(F)(F)F)n2)c(Cl)c1.CF
InChIInChI=1S/C21H20Cl2F5NO3.CH3F/c1-13(22)6-9-30-15-4-5-17(16(23)12-15)31-7-2-3-8-32-19-11-14(20(24)25)10-18(29-19)21(26,27)28;1-2/h4-6,10-12,20H,2-3,7-9H2,1H3;1H3/b13-6-;
InChIKeyZKQWBGMMTWWMIJ-FJMCHERXSA-N
XLogP8.04
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.32
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine
CID 142242953
2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine
CID 21466193
1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone
CID 22318626
1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone
CID 10217782
2-[2-tert-butyl-4-(3,3-dichloroprop-2-enoxy)phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
CID 21466411
2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine
CID 54038325
2-chloro-4-(3-methylbut-2-enoxy)aniline
CID 107899486
2-chloro-4-hexoxy-6-(trifluoromethyl)pyrimidine
CID 114561993
2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol
CID 73412517
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine
CID 139730213
2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine
CID 16719182

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane?
The IUPAC name of 2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane (CID 142242967) is 2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane.
What is the SMILES notation for 2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane?
The canonical SMILES for 2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane is C/C(Cl)=C/COc1ccc(OCCCCOc2cc(C(F)F)cc(C(F)(F)F)n2)c(Cl)c1.CF.
What is the InChIKey of 2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane?
The InChIKey is ZKQWBGMMTWWMIJ-FJMCHERXSA-N. The full InChI is InChI=1S/C21H20Cl2F5NO3.CH3F/c1-13(22)6-9-30-15-4-5-17(16(23)12-15)31-7-2-3-8-32-19-11-14(20(24)25)10-18(29-19)21(26,27)28;1-2/h4-6,10-12,20H,2-3,7-9H2,1H3;1H3/b13-6-;.
What are the key properties of 2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane?
2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane has a molecular weight of 534.32 g/mol, XLogP of 8.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-4-(difluoromethyl)-6-(trifluoromethyl)pyridine;fluoromethane is sourced from PubChem (CID 142242967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).