N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone

C28H36ClF4NO2 — CID 143823843

IUPACN-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone
SMILESC=C/C(C)=N/c1cc(Cl)ccc1C.CC(=O)c1ccccc1OC(F)(F)C(F)F.CCCC(C)CC
InChIInChI=1S/C11H12ClN.C10H8F4O2.C7H16/c1-4-9(3)13-11-7-10(12)6-5-8(11)2;1-6(15)7-4-2-3-5-8(7)16-10(13,14)9(11)12;1-4-6-7(3)5-2/h4-7H,1H2,2-3H3;2-5,9H,1H3;7H,4-6H2,1-3H3/b13-9+;;
InChIKeyQLLJLIRFSUBTSQ-IGUOPLJTSA-N
MW530.05 g/mol
LogP9.89
Rot. Bonds9

About N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone

N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone (PubChem CID 143823843) has the molecular formula C28H36ClF4NO2 and a molecular weight of 530.05 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone
PubChem CID143823843
Molecular FormulaC28H36ClF4NO2
Molecular Weight530.05 g/mol
Exact Mass529.24
IUPAC NameN-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone
SMILESC=C/C(C)=N/c1cc(Cl)ccc1C.CC(=O)c1ccccc1OC(F)(F)C(F)F.CCCC(C)CC
InChIInChI=1S/C11H12ClN.C10H8F4O2.C7H16/c1-4-9(3)13-11-7-10(12)6-5-8(11)2;1-6(15)7-4-2-3-5-8(7)16-10(13,14)9(11)12;1-4-6-7(3)5-2/h4-7H,1H2,2-3H3;2-5,9H,1H3;7H,4-6H2,1-3H3/b13-9+;;
InChIKeyQLLJLIRFSUBTSQ-IGUOPLJTSA-N
XLogP9.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
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CID 141253333
1-[2-(5-bromo-2-methylphenoxy)phenyl]ethanone
CID 107284751
bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate
CID 175289007
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CID 14797515
N-[5-chloro-2-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 836677

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone?
The IUPAC name of N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone (CID 143823843) is N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone?
The canonical SMILES for N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone is C=C/C(C)=N/c1cc(Cl)ccc1C.CC(=O)c1ccccc1OC(F)(F)C(F)F.CCCC(C)CC.
What is the InChIKey of N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone?
The InChIKey is QLLJLIRFSUBTSQ-IGUOPLJTSA-N. The full InChI is InChI=1S/C11H12ClN.C10H8F4O2.C7H16/c1-4-9(3)13-11-7-10(12)6-5-8(11)2;1-6(15)7-4-2-3-5-8(7)16-10(13,14)9(11)12;1-4-6-7(3)5-2/h4-7H,1H2,2-3H3;2-5,9H,1H3;7H,4-6H2,1-3H3/b13-9+;;.
What are the key properties of N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone?
N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone has a molecular weight of 530.05 g/mol, XLogP of 9.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)but-3-en-2-imine;3-methylhexane;1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone is sourced from PubChem (CID 143823843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).