N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine

C13H12ClF3N2 — CID 142918257

IUPACN-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine
SMILESC=CN/N=C(C)/C=C/c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N2/c1-3-18-19-9(2)4-5-10-6-7-11(8-12(10)14)13(15,16)17/h3-8,18H,1H2,2H3/b5-4+,19-9+
InChIKeyMNFOACBBJPEWTC-MTHWDJQVSA-N
MW288.70 g/mol
LogP4.48
Rot. Bonds4

About N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine

N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine (PubChem CID 142918257) has the molecular formula C13H12ClF3N2 and a molecular weight of 288.70 g/mol. Its IUPAC name is N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine.

Molecular Properties

Compound NameN-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine
PubChem CID142918257
Molecular FormulaC13H12ClF3N2
Molecular Weight288.70 g/mol
Exact Mass288.06
IUPAC NameN-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine
SMILESC=CN/N=C(C)/C=C/c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N2/c1-3-18-19-9(2)4-5-10-6-7-11(8-12(10)14)13(15,16)17/h3-8,18H,1H2,2H3/b5-4+,19-9+
InChIKeyMNFOACBBJPEWTC-MTHWDJQVSA-N
XLogP4.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482778
1-(3-bromoprop-1-enyl)-2-chloro-4-(trifluoromethyl)benzene
CID 169476529
2-chloro-N-ethenyl-4-(trifluoromethyl)aniline
CID 172629453
S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170481235
4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal
CID 170482954
N'-(ethenylamino)-3-(trifluoromethyl)benzenecarboximidamide
CID 172946963
4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enamide
CID 170799023
(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one
CID 177494355
2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 4993542
(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17104886
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
5-[(Z)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 50942903

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine?
The IUPAC name of N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine (CID 142918257) is N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine.
What is the SMILES notation for N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine?
The canonical SMILES for N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine is C=CN/N=C(C)/C=C/c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine?
The InChIKey is MNFOACBBJPEWTC-MTHWDJQVSA-N. The full InChI is InChI=1S/C13H12ClF3N2/c1-3-18-19-9(2)4-5-10-6-7-11(8-12(10)14)13(15,16)17/h3-8,18H,1H2,2H3/b5-4+,19-9+.
What are the key properties of N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine?
N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine has a molecular weight of 288.70 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine is sourced from PubChem (CID 142918257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).