N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide

C19H14Cl2F3N5 — CID 134222083

IUPACN'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
SMILESN#Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1/N=C/N=C(N)N
InChIInChI=1S/C19H14Cl2F3N5/c20-14-6-12(7-15(21)8-14)16(19(22,23)24)3-1-11-2-4-17(13(5-11)9-25)28-10-29-18(26)27/h1-8,10,16H,(H4,26,27,28,29)/b3-1+
InChIKeyOLFCUTCQYZKNNI-HNQUOIGGSA-N
MW440.26 g/mol
LogP5.16
Rot. Bonds5

About N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide

N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide (PubChem CID 134222083) has the molecular formula C19H14Cl2F3N5 and a molecular weight of 440.26 g/mol. Its IUPAC name is N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide.

Molecular Properties

Compound NameN'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
PubChem CID134222083
Molecular FormulaC19H14Cl2F3N5
Molecular Weight440.26 g/mol
Exact Mass439.06
IUPAC NameN'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
SMILESN#Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1/N=C/N=C(N)N
InChIInChI=1S/C19H14Cl2F3N5/c20-14-6-12(7-15(21)8-14)16(19(22,23)24)3-1-11-2-4-17(13(5-11)9-25)28-10-29-18(26)27/h1-8,10,16H,(H4,26,27,28,29)/b3-1+
InChIKeyOLFCUTCQYZKNNI-HNQUOIGGSA-N
XLogP5.16
TPSA100.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.26
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-Amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 58092074
N'-(4'-Chloro-3-cyano-3'-fluoro-biphenyl-4-yl)-N,N-dimethyl-formamidine
CID 67174232
Aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium
CID 123245795
N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide
CID 123615633
1-Aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium
CID 123734003
Aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium
CID 123957549
N-(aminomethylidene)-N'-[4-[(E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide
CID 134217651
methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate
CID 134217772
N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide
CID 134217876
N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
CID 134217877
N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide
CID 134221931
N'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide
CID 134222082

Frequently Asked Questions

What is the IUPAC name of N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
The IUPAC name of N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide (CID 134222083) is N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide.
What is the SMILES notation for N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
The canonical SMILES for N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide is N#Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1/N=C/N=C(N)N.
What is the InChIKey of N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
The InChIKey is OLFCUTCQYZKNNI-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H14Cl2F3N5/c20-14-6-12(7-15(21)8-14)16(19(22,23)24)3-1-11-2-4-17(13(5-11)9-25)28-10-29-18(26)27/h1-8,10,16H,(H4,26,27,28,29)/b3-1+.
What are the key properties of N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide has a molecular weight of 440.26 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide is sourced from PubChem (CID 134222083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).