N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide

C10H12ClF2NO — CID 176929617

IUPACN-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide
SMILESCC(=O)NC1=CCC(C(C)(F)F)C=C1Cl
InChIInChI=1S/C10H12ClF2NO/c1-6(15)14-9-4-3-7(5-8(9)11)10(2,12)13/h4-5,7H,3H2,1-2H3,(H,14,15)
InChIKeyWXIKKNNEHOLPPH-UHFFFAOYSA-N
MW235.66 g/mol
LogP2.80
Rot. Bonds2

About N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide

N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide (PubChem CID 176929617) has the molecular formula C10H12ClF2NO and a molecular weight of 235.66 g/mol. Its IUPAC name is N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide
PubChem CID176929617
Molecular FormulaC10H12ClF2NO
Molecular Weight235.66 g/mol
Exact Mass235.06
IUPAC NameN-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide
SMILESCC(=O)NC1=CCC(C(C)(F)F)C=C1Cl
InChIInChI=1S/C10H12ClF2NO/c1-6(15)14-9-4-3-7(5-8(9)11)10(2,12)13/h4-5,7H,3H2,1-2H3,(H,14,15)
InChIKeyWXIKKNNEHOLPPH-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.66
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide?
The IUPAC name of N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide (CID 176929617) is N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide.
What is the SMILES notation for N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide?
The canonical SMILES for N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide is CC(=O)NC1=CCC(C(C)(F)F)C=C1Cl.
What is the InChIKey of N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide?
The InChIKey is WXIKKNNEHOLPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2NO/c1-6(15)14-9-4-3-7(5-8(9)11)10(2,12)13/h4-5,7H,3H2,1-2H3,(H,14,15).
What are the key properties of N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide?
N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide has a molecular weight of 235.66 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]acetamide is sourced from PubChem (CID 176929617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).