benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate

C17H16ClFN2O3 — CID 67621988

IUPACbenzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate
SMILESCN(C)C(=O)Nc1cc(C(=O)OCc2ccccc2)c(Cl)cc1F
InChIInChI=1S/C17H16ClFN2O3/c1-21(2)17(23)20-15-8-12(13(18)9-14(15)19)16(22)24-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyPIIGMMYULXIOSY-UHFFFAOYSA-N
MW350.78 g/mol
LogP3.93
Rot. Bonds4

About benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate

benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate (PubChem CID 67621988) has the molecular formula C17H16ClFN2O3 and a molecular weight of 350.78 g/mol. Its IUPAC name is benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate.

Molecular Properties

Compound Namebenzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate
PubChem CID67621988
Molecular FormulaC17H16ClFN2O3
Molecular Weight350.78 g/mol
Exact Mass350.08
IUPAC Namebenzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate
SMILESCN(C)C(=O)Nc1cc(C(=O)OCc2ccccc2)c(Cl)cc1F
InChIInChI=1S/C17H16ClFN2O3/c1-21(2)17(23)20-15-8-12(13(18)9-14(15)19)16(22)24-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyPIIGMMYULXIOSY-UHFFFAOYSA-N
XLogP3.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate
CID 23042374
[N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid
CID 67726419
[2-(2-carbamoylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809950
benzyl 2-(dimethylamino)benzoate
CID 58143131
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 5-chloro-3-fluoro-2-methoxybenzoate
CID 170068005
propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate
CID 507314
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate
CID 7382573
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649189
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
benzyl 6-bromo-4-chloropyridine-3-carboxylate
CID 155342380

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate?
The IUPAC name of benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate (CID 67621988) is benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate.
What is the SMILES notation for benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate?
The canonical SMILES for benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate is CN(C)C(=O)Nc1cc(C(=O)OCc2ccccc2)c(Cl)cc1F.
What is the InChIKey of benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate?
The InChIKey is PIIGMMYULXIOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O3/c1-21(2)17(23)20-15-8-12(13(18)9-14(15)19)16(22)24-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,20,23).
What are the key properties of benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate?
benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate has a molecular weight of 350.78 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate is sourced from PubChem (CID 67621988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).