(E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine

C10H11ClFN3 — CID 145167085

IUPAC(E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine
SMILESC/C=C(\N)N/N=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H11ClFN3/c1-2-10(13)15-14-6-7-3-4-9(12)8(11)5-7/h2-6,15H,13H2,1H3/b10-2+,14-6+
InChIKeyPWEWFCGVFQQEHY-DIVYRFJWSA-N
MW227.67 g/mol
LogP2.22
Rot. Bonds3

About (E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine

(E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine (PubChem CID 145167085) has the molecular formula C10H11ClFN3 and a molecular weight of 227.67 g/mol. Its IUPAC name is (E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine
PubChem CID145167085
Molecular FormulaC10H11ClFN3
Molecular Weight227.67 g/mol
Exact Mass227.06
IUPAC Name(E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine
SMILESC/C=C(\N)N/N=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H11ClFN3/c1-2-10(13)15-14-6-7-3-4-9(12)8(11)5-7/h2-6,15H,13H2,1H3/b10-2+,14-6+
InChIKeyPWEWFCGVFQQEHY-DIVYRFJWSA-N
XLogP2.22
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.22
H-Bond Donors ≤ 52
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

(3-chloro-4-fluorophenyl)methylidenehydrazine
CID 168528915
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
N-(3-chloro-4-fluorophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]oxamide
CID 19658573
[(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate
CID 2739245
[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea
CID 131990815
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
[(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea
CID 168532968
[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]urea
CID 168533832
N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 19660151
ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622624
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820

Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine?
The IUPAC name of (E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine (CID 145167085) is (E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine?
The canonical SMILES for (E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine is C/C=C(\N)N/N=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine?
The InChIKey is PWEWFCGVFQQEHY-DIVYRFJWSA-N. The full InChI is InChI=1S/C10H11ClFN3/c1-2-10(13)15-14-6-7-3-4-9(12)8(11)5-7/h2-6,15H,13H2,1H3/b10-2+,14-6+.
What are the key properties of (E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine?
(E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine has a molecular weight of 227.67 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine is sourced from PubChem (CID 145167085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).