(E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine

C21H17Cl2F3N2O — CID 87967546

IUPAC(E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine
SMILESFC(F)(F)c1ccc(/C=N/N=C2/CCCc3c(OCC=C(Cl)Cl)cccc32)cc1
InChIInChI=1S/C21H17Cl2F3N2O/c22-20(23)11-12-29-19-6-2-3-16-17(19)4-1-5-18(16)28-27-13-14-7-9-15(10-8-14)21(24,25)26/h2-3,6-11,13H,1,4-5,12H2/b27-13+,28-18-
InChIKeyREAXNRIJMMQKOE-KWWUCCLCSA-N
MW441.28 g/mol
LogP6.56
Rot. Bonds5

About (E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine

(E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine (PubChem CID 87967546) has the molecular formula C21H17Cl2F3N2O and a molecular weight of 441.28 g/mol. Its IUPAC name is (E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine.

Molecular Properties

Compound Name(E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine
PubChem CID87967546
Molecular FormulaC21H17Cl2F3N2O
Molecular Weight441.28 g/mol
Exact Mass440.07
IUPAC Name(E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine
SMILESFC(F)(F)c1ccc(/C=N/N=C2/CCCc3c(OCC=C(Cl)Cl)cccc32)cc1
InChIInChI=1S/C21H17Cl2F3N2O/c22-20(23)11-12-29-19-6-2-3-16-17(19)4-1-5-18(16)28-27-13-14-7-9-15(10-8-14)21(24,25)26/h2-3,6-11,13H,1,4-5,12H2/b27-13+,28-18-
InChIKeyREAXNRIJMMQKOE-KWWUCCLCSA-N
XLogP6.56
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.28
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine
CID 11655837
N-[5-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 77067727
2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate
CID 11698726
N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 77100333
(E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430098
2-chloro-5-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene
CID 139750750
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 54482523
(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430274
N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 54026118
2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid
CID 140957844
(NE)-N-[5-(2-methylpropoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 65455967
N-[5-[(2-chlorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 77067697

Frequently Asked Questions

What is the IUPAC name of (E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine?
The IUPAC name of (E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine (CID 87967546) is (E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine.
What is the SMILES notation for (E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine?
The canonical SMILES for (E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine is FC(F)(F)c1ccc(/C=N/N=C2/CCCc3c(OCC=C(Cl)Cl)cccc32)cc1.
What is the InChIKey of (E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine?
The InChIKey is REAXNRIJMMQKOE-KWWUCCLCSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O/c22-20(23)11-12-29-19-6-2-3-16-17(19)4-1-5-18(16)28-27-13-14-7-9-15(10-8-14)21(24,25)26/h2-3,6-11,13H,1,4-5,12H2/b27-13+,28-18-.
What are the key properties of (E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine?
(E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine has a molecular weight of 441.28 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine is sourced from PubChem (CID 87967546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).