ethyl 3-chloro-4-fluorobenzenecarboximidate chloride

C9H9Cl2FNO- — CID 45108649

IUPACethyl 3-chloro-4-fluorobenzenecarboximidate chloride
SMILES[Cl-].[H]/N=C(\OCC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNO.ClH/c1-2-13-9(12)6-3-4-8(11)7(10)5-6;/h3-5,12H,2H2,1H3;1H/p-1/b12-9-;
InChIKeyLZDWDGBQGCBDKD-MWMYENNMSA-M
MW237.08 g/mol
LogP-0.16
Rot. Bonds2

About ethyl 3-chloro-4-fluorobenzenecarboximidate chloride

ethyl 3-chloro-4-fluorobenzenecarboximidate chloride (PubChem CID 45108649) has the molecular formula C9H9Cl2FNO- and a molecular weight of 237.08 g/mol. Its IUPAC name is ethyl 3-chloro-4-fluorobenzenecarboximidate chloride.

Molecular Properties

Compound Nameethyl 3-chloro-4-fluorobenzenecarboximidate chloride
PubChem CID45108649
Molecular FormulaC9H9Cl2FNO-
Molecular Weight237.08 g/mol
Exact Mass236.01
IUPAC Nameethyl 3-chloro-4-fluorobenzenecarboximidate chloride
SMILES[Cl-].[H]/N=C(\OCC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNO.ClH/c1-2-13-9(12)6-3-4-8(11)7(10)5-6;/h3-5,12H,2H2,1H3;1H/p-1/b12-9-;
InChIKeyLZDWDGBQGCBDKD-MWMYENNMSA-M
XLogP-0.16
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
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

ethyl 3-fluoro-4-hydroxybenzenecarboximidate
CID 136810245
1-(3-chloro-4-fluorophenyl)ethanimine
CID 126491422
ethane;ethyl 3,5-dimethylbenzenecarboximidate
CID 145326468
ethyl 4-methyl-3-nitrosobenzenecarboximidate
CID 88896506
ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate
CID 60985373
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773
4-[2-(3-chloro-4-fluorophenoxy)ethoxy]benzenecarboximidamide
CID 63880209
ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate
CID 10786513
butyl 3-chloro-4-fluorobenzoate
CID 79020284
(3,4-difluorobenzenecarboximidoyl)oxymethanesulfonic acid
CID 174510891
2-(3-chloro-4-fluorophenoxy)butanimidamide
CID 63878136
ethyl N-(3-chloro-4-fluoroanilino)carbamate
CID 12787058

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-fluorobenzenecarboximidate chloride?
The IUPAC name of ethyl 3-chloro-4-fluorobenzenecarboximidate chloride (CID 45108649) is ethyl 3-chloro-4-fluorobenzenecarboximidate chloride.
What is the SMILES notation for ethyl 3-chloro-4-fluorobenzenecarboximidate chloride?
The canonical SMILES for ethyl 3-chloro-4-fluorobenzenecarboximidate chloride is [Cl-].[H]/N=C(\OCC)c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-fluorobenzenecarboximidate chloride?
The InChIKey is LZDWDGBQGCBDKD-MWMYENNMSA-M. The full InChI is InChI=1S/C9H9ClFNO.ClH/c1-2-13-9(12)6-3-4-8(11)7(10)5-6;/h3-5,12H,2H2,1H3;1H/p-1/b12-9-;.
What are the key properties of ethyl 3-chloro-4-fluorobenzenecarboximidate chloride?
ethyl 3-chloro-4-fluorobenzenecarboximidate chloride has a molecular weight of 237.08 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-fluorobenzenecarboximidate chloride is sourced from PubChem (CID 45108649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).