(methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate

C12H13F3N2O — CID 178128093

IUPAC(methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate
SMILESC=NO/C(=N\CCC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-3-7-17-11(18-16-2)9-5-4-6-10(8-9)12(13,14)15/h4-6,8H,2-3,7H2,1H3/b17-11-
InChIKeyWDYTZSNMFUHFAT-BOPFTXTBSA-N
MW258.24 g/mol
LogP3.49
Rot. Bonds4

About (methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate

(methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate (PubChem CID 178128093) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is (methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Name(methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate
PubChem CID178128093
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name(methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate
SMILESC=NO/C(=N\CCC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-3-7-17-11(18-16-2)9-5-4-6-10(8-9)12(13,14)15/h4-6,8H,2-3,7H2,1H3/b17-11-
InChIKeyWDYTZSNMFUHFAT-BOPFTXTBSA-N
XLogP3.49
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-N-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135062801
(1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135063416
m-Tolualdehyde O-pentafluorophenylmethyl-oxime
CID 91727710
(E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine
CID 20584648
Fluoro 3-ethyl-2-fluorobenzenecarboximidate
CID 21283766
(2E)-2-[[3-(trifluoromethyl)phenyl]methoxyimino]ethanamine
CID 58684117
(3E)-3-[[3-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine
CID 58684355
(1E)-1-[[3-(trifluoromethyl)phenyl]methoxyimino]propan-2-amine
CID 58684623
CID 58751454
CID 58751454
2-[[3-(Trifluoromethyl)phenyl]methoxyimino]ethanamine
CID 72390948
3-[[3-(Trifluoromethyl)phenyl]methoxyimino]propan-1-amine
CID 72391064
1-[[3-(Trifluoromethyl)phenyl]methoxyimino]propan-2-amine
CID 72391188

Frequently Asked Questions

What is the IUPAC name of (methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate?
The IUPAC name of (methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate (CID 178128093) is (methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for (methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for (methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate is C=NO/C(=N\CCC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate?
The InChIKey is WDYTZSNMFUHFAT-BOPFTXTBSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-3-7-17-11(18-16-2)9-5-4-6-10(8-9)12(13,14)15/h4-6,8H,2-3,7H2,1H3/b17-11-.
What are the key properties of (methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate?
(methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate has a molecular weight of 258.24 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 178128093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).