[(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate

C9H8ClFN2O2 — CID 2739245

IUPAC[(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate
SMILESCNC(=O)ON=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFN2O2/c1-12-9(14)15-13-5-6-2-3-8(11)7(10)4-6/h2-5H,1H3,(H,12,14)
InChIKeyNROKYUNIJARATI-UHFFFAOYSA-N
MW230.63 g/mol
LogP2.17
Rot. Bonds2

About [(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate

[(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate (PubChem CID 2739245) has the molecular formula C9H8ClFN2O2 and a molecular weight of 230.63 g/mol. Its IUPAC name is [(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate.

Molecular Properties

Compound Name[(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate
PubChem CID2739245
Molecular FormulaC9H8ClFN2O2
Molecular Weight230.63 g/mol
Exact Mass230.03
IUPAC Name[(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate
SMILESCNC(=O)ON=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFN2O2/c1-12-9(14)15-13-5-6-2-3-8(11)7(10)4-6/h2-5H,1H3,(H,12,14)
InChIKeyNROKYUNIJARATI-UHFFFAOYSA-N
XLogP2.17
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.63
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid
CID 81159898
(E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine
CID 145167085
(3-chloro-4-fluorophenyl)methylidenehydrazine
CID 168528915
[(4-chlorophenyl)methylideneamino] acetate
CID 57215525
(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103090853
(R)-N-[(3-chloro-4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 98010149
N-(3-chloro-4-fluorophenyl)-2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetamide
CID 7700193
N-(3-chloro-4-fluorophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]oxamide
CID 19658573
(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172411
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
CID 97305606

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate?
The IUPAC name of [(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate (CID 2739245) is [(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate.
What is the SMILES notation for [(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate?
The canonical SMILES for [(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate is CNC(=O)ON=Cc1ccc(F)c(Cl)c1.
What is the InChIKey of [(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate?
The InChIKey is NROKYUNIJARATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O2/c1-12-9(14)15-13-5-6-2-3-8(11)7(10)4-6/h2-5H,1H3,(H,12,14).
What are the key properties of [(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate?
[(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate has a molecular weight of 230.63 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate is sourced from PubChem (CID 2739245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).