N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide

C15H16ClFN2O2 — CID 131934064

IUPACN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)N[C@@H]2CC=CC[C@H]2C(N)=O)c1Cl
InChIInChI=1S/C15H16ClFN2O2/c1-8-6-7-10(17)12(13(8)16)15(21)19-11-5-3-2-4-9(11)14(18)20/h2-3,6-7,9,11H,4-5H2,1H3,(H2,18,20)(H,19,21)/t9-,11-/m1/s1
InChIKeyYOWNGVDZDJCRNU-MWLCHTKSSA-N
MW310.76 g/mol
LogP2.34
Rot. Bonds3

About N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide

N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide (PubChem CID 131934064) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide
PubChem CID131934064
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC NameN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)N[C@@H]2CC=CC[C@H]2C(N)=O)c1Cl
InChIInChI=1S/C15H16ClFN2O2/c1-8-6-7-10(17)12(13(8)16)15(21)19-11-5-3-2-4-9(11)14(18)20/h2-3,6-7,9,11H,4-5H2,1H3,(H2,18,20)(H,19,21)/t9-,11-/m1/s1
InChIKeyYOWNGVDZDJCRNU-MWLCHTKSSA-N
XLogP2.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide?
The IUPAC name of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide (CID 131934064) is N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide?
The canonical SMILES for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide is Cc1ccc(F)c(C(=O)N[C@@H]2CC=CC[C@H]2C(N)=O)c1Cl.
What is the InChIKey of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide?
The InChIKey is YOWNGVDZDJCRNU-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-8-6-7-10(17)12(13(8)16)15(21)19-11-5-3-2-4-9(11)14(18)20/h2-3,6-7,9,11H,4-5H2,1H3,(H2,18,20)(H,19,21)/t9-,11-/m1/s1.
What are the key properties of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide?
N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide has a molecular weight of 310.76 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-chloro-6-fluoro-3-methylbenzamide is sourced from PubChem (CID 131934064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).