N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide

C11H15ClF3NO2 — CID 104701035

IUPACN-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1(C(=O)CCl)CCCCCC1)C(F)(F)F
InChIInChI=1S/C11H15ClF3NO2/c12-7-8(17)10(5-3-1-2-4-6-10)16-9(18)11(13,14)15/h1-7H2,(H,16,18)
InChIKeyVLNBHMVPXGJKBK-UHFFFAOYSA-N
MW285.69 g/mol
LogP2.57
Rot. Bonds3

About N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide

N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide (PubChem CID 104701035) has the molecular formula C11H15ClF3NO2 and a molecular weight of 285.69 g/mol. Its IUPAC name is N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide
PubChem CID104701035
Molecular FormulaC11H15ClF3NO2
Molecular Weight285.69 g/mol
Exact Mass285.07
IUPAC NameN-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1(C(=O)CCl)CCCCCC1)C(F)(F)F
InChIInChI=1S/C11H15ClF3NO2/c12-7-8(17)10(5-3-1-2-4-6-10)16-9(18)11(13,14)15/h1-7H2,(H,16,18)
InChIKeyVLNBHMVPXGJKBK-UHFFFAOYSA-N
XLogP2.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide (CID 104701035) is N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide is O=C(NC1(C(=O)CCl)CCCCCC1)C(F)(F)F.
What is the InChIKey of N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide?
The InChIKey is VLNBHMVPXGJKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3NO2/c12-7-8(17)10(5-3-1-2-4-6-10)16-9(18)11(13,14)15/h1-7H2,(H,16,18).
What are the key properties of N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide?
N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide has a molecular weight of 285.69 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloroacetyl)cycloheptyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 104701035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).