methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate

C15H17ClFNO3 — CID 51075539

IUPACmethyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2c(F)cccc2Cl)CCCCC1
InChIInChI=1S/C15H17ClFNO3/c1-21-14(20)15(8-3-2-4-9-15)18-13(19)12-10(16)6-5-7-11(12)17/h5-7H,2-4,8-9H2,1H3,(H,18,19)
InChIKeyCLXWMBLQCAROMV-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.08
Rot. Bonds3

About methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate

methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate (PubChem CID 51075539) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate
PubChem CID51075539
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Namemethyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2c(F)cccc2Cl)CCCCC1
InChIInChI=1S/C15H17ClFNO3/c1-21-14(20)15(8-3-2-4-9-15)18-13(19)12-10(16)6-5-7-11(12)17/h5-7H,2-4,8-9H2,1H3,(H,18,19)
InChIKeyCLXWMBLQCAROMV-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate (CID 51075539) is methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2c(F)cccc2Cl)CCCCC1.
What is the InChIKey of methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is CLXWMBLQCAROMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-21-14(20)15(8-3-2-4-9-15)18-13(19)12-10(16)6-5-7-11(12)17/h5-7H,2-4,8-9H2,1H3,(H,18,19).
What are the key properties of methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate?
methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 313.76 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-6-fluorobenzoyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 51075539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).