dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride

C9H13Cl3F3NO2 — CID 174877321

IUPACdichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
SMILESClCCl.O=C(Cl)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C8H11ClF3NO2.CH2Cl2/c9-6(14)4-2-1-3-5-13-7(15)8(10,11)12;2-1-3/h1-5H2,(H,13,15);1H2
InChIKeyXMFNXYGQSNHMDU-UHFFFAOYSA-N
MW330.56 g/mol
LogP3.41
Rot. Bonds6

About dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride

dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride (PubChem CID 174877321) has the molecular formula C9H13Cl3F3NO2 and a molecular weight of 330.56 g/mol. Its IUPAC name is dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride.

Molecular Properties

Compound Namedichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
PubChem CID174877321
Molecular FormulaC9H13Cl3F3NO2
Molecular Weight330.56 g/mol
Exact Mass329.00
IUPAC Namedichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
SMILESClCCl.O=C(Cl)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C8H11ClF3NO2.CH2Cl2/c9-6(14)4-2-1-3-5-13-7(15)8(10,11)12;2-1-3/h1-5H2,(H,13,15);1H2
InChIKeyXMFNXYGQSNHMDU-UHFFFAOYSA-N
XLogP3.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride?
The IUPAC name of dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride (CID 174877321) is dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride.
What is the SMILES notation for dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride?
The canonical SMILES for dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride is ClCCl.O=C(Cl)CCCCCNC(=O)C(F)(F)F.
What is the InChIKey of dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride?
The InChIKey is XMFNXYGQSNHMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3NO2.CH2Cl2/c9-6(14)4-2-1-3-5-13-7(15)8(10,11)12;2-1-3/h1-5H2,(H,13,15);1H2.
What are the key properties of dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride?
dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride has a molecular weight of 330.56 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;6-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride is sourced from PubChem (CID 174877321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).