N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide

C14H15BrFNO2 — CID 115150397

IUPACN-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(=O)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFNO2/c1-17(13-8-10(15)4-7-12(13)16)14(19)9-2-5-11(18)6-3-9/h4,7-9H,2-3,5-6H2,1H3
InChIKeyPPARJUKBTKSKHR-UHFFFAOYSA-N
MW328.18 g/mol
LogP3.31
Rot. Bonds2

About N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide

N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide (PubChem CID 115150397) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide
PubChem CID115150397
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC NameN-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(=O)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFNO2/c1-17(13-8-10(15)4-7-12(13)16)14(19)9-2-5-11(18)6-3-9/h4,7-9H,2-3,5-6H2,1H3
InChIKeyPPARJUKBTKSKHR-UHFFFAOYSA-N
XLogP3.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide?
The IUPAC name of N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide (CID 115150397) is N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide is CN(C(=O)C1CCC(=O)CC1)c1cc(Br)ccc1F.
What is the InChIKey of N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide?
The InChIKey is PPARJUKBTKSKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c1-17(13-8-10(15)4-7-12(13)16)14(19)9-2-5-11(18)6-3-9/h4,7-9H,2-3,5-6H2,1H3.
What are the key properties of N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide?
N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide has a molecular weight of 328.18 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-fluorophenyl)-N-methyl-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 115150397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).