(1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine

C13H14ClFN2O — CID 145173837

IUPAC(1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine
SMILESC=C(/N=C/c1cc(F)cc(Cl)c1)/C(=C\NC)OC
InChIInChI=1S/C13H14ClFN2O/c1-9(13(18-3)8-16-2)17-7-10-4-11(14)6-12(15)5-10/h4-8,16H,1H2,2-3H3/b13-8+,17-7+
InChIKeyFGRUXJQUFFQVLN-CYECVDMHSA-N
MW268.72 g/mol
LogP3.12
Rot. Bonds5

About (1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine

(1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine (PubChem CID 145173837) has the molecular formula C13H14ClFN2O and a molecular weight of 268.72 g/mol. Its IUPAC name is (1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine
PubChem CID145173837
Molecular FormulaC13H14ClFN2O
Molecular Weight268.72 g/mol
Exact Mass268.08
IUPAC Name(1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine
SMILESC=C(/N=C/c1cc(F)cc(Cl)c1)/C(=C\NC)OC
InChIInChI=1S/C13H14ClFN2O/c1-9(13(18-3)8-16-2)17-7-10-4-11(14)6-12(15)5-10/h4-8,16H,1H2,2-3H3/b13-8+,17-7+
InChIKeyFGRUXJQUFFQVLN-CYECVDMHSA-N
XLogP3.12
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(3-chloro-5-fluorophenyl)methylidene]hydroxylamine
CID 114454695
(E)-3-(3-chloro-5-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 114455133
(Z)-1-(3,5-dichlorophenyl)-N-methoxymethanimine
CID 88631268
1-chloro-3,5-difluorobenzene
CID 159732874
N-[(3-fluoro-5-methoxyphenyl)methylidene]hydroxylamine
CID 163231352
N-[(3-chloro-5-fluorophenyl)methyl]hydroxylamine
CID 114453047
ethyl (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 91491190
(3,5-difluorophenyl)methylidenehydrazine
CID 139904283
[(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate
CID 2739245
1-(3,5-dichlorophenyl)-N-[(3,5-dichlorophenyl)methylideneamino]methanimine
CID 3878452
3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol
CID 169454710

Frequently Asked Questions

What is the IUPAC name of (1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine?
The IUPAC name of (1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine (CID 145173837) is (1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine is C=C(/N=C/c1cc(F)cc(Cl)c1)/C(=C\NC)OC.
What is the InChIKey of (1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine?
The InChIKey is FGRUXJQUFFQVLN-CYECVDMHSA-N. The full InChI is InChI=1S/C13H14ClFN2O/c1-9(13(18-3)8-16-2)17-7-10-4-11(14)6-12(15)5-10/h4-8,16H,1H2,2-3H3/b13-8+,17-7+.
What are the key properties of (1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine?
(1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine has a molecular weight of 268.72 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-[(3-chloro-5-fluorophenyl)methylideneamino]-2-methoxy-N-methylbuta-1,3-dien-1-amine is sourced from PubChem (CID 145173837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).