ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate

C17H21ClFNO2 — CID 19373100

IUPACethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate
SMILESCCO/C(=N\C(=O)C1(C)CCCCC1)c1c(F)cccc1Cl
InChIInChI=1S/C17H21ClFNO2/c1-3-22-15(14-12(18)8-7-9-13(14)19)20-16(21)17(2)10-5-4-6-11-17/h7-9H,3-6,10-11H2,1-2H3/b20-15-
InChIKeyFETYMXGEMUGNDT-HKWRFOASSA-N
MW325.81 g/mol
LogP4.76
Rot. Bonds3

About ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate

ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate (PubChem CID 19373100) has the molecular formula C17H21ClFNO2 and a molecular weight of 325.81 g/mol. Its IUPAC name is ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate.

Molecular Properties

Compound Nameethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate
PubChem CID19373100
Molecular FormulaC17H21ClFNO2
Molecular Weight325.81 g/mol
Exact Mass325.12
IUPAC Nameethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate
SMILESCCO/C(=N\C(=O)C1(C)CCCCC1)c1c(F)cccc1Cl
InChIInChI=1S/C17H21ClFNO2/c1-3-22-15(14-12(18)8-7-9-13(14)19)20-16(21)17(2)10-5-4-6-11-17/h7-9H,3-6,10-11H2,1-2H3/b20-15-
InChIKeyFETYMXGEMUGNDT-HKWRFOASSA-N
XLogP4.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 54.76
H-Bond Donors ≤ 50
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

(2-chloro-6-fluorophenyl)-(2,2-dimethylcyclopropyl)methanone
CID 130512079
propyl 2-chloro-6-fluorobenzoate
CID 43389524
2-chloro-N'-ethoxy-6-fluorobenzenecarboximidamide
CID 82471702
ethyl 2,6-difluorobenzoate
CID 519631
2-chloro-6-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzamide
CID 115759842
ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate
CID 124854483
3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one
CID 130512257
ethyl (E)-4-bromo-3-(2-chloro-6-fluorophenoxy)but-2-enoate
CID 66895332
[2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 17426420
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
2-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6-fluorobenzamide
CID 114758157
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-chloro-6-fluorobenzamide
CID 115267344

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate?
The IUPAC name of ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate (CID 19373100) is ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate.
What is the SMILES notation for ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate?
The canonical SMILES for ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate is CCO/C(=N\C(=O)C1(C)CCCCC1)c1c(F)cccc1Cl.
What is the InChIKey of ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate?
The InChIKey is FETYMXGEMUGNDT-HKWRFOASSA-N. The full InChI is InChI=1S/C17H21ClFNO2/c1-3-22-15(14-12(18)8-7-9-13(14)19)20-16(21)17(2)10-5-4-6-11-17/h7-9H,3-6,10-11H2,1-2H3/b20-15-.
What are the key properties of ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate?
ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate has a molecular weight of 325.81 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate is sourced from PubChem (CID 19373100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).