2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine

C4H9Cl3FNOS — CID 88672633

IUPAC2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine
SMILESNCC(Cl)CS(=O)(Cl)(Cl)CF
InChIInChI=1S/C4H9Cl3FNOS/c5-4(1-9)2-11(6,7,10)3-8/h4H,1-3,9H2
InChIKeyVHUMUUMFDVNGKE-UHFFFAOYSA-N
MW244.55 g/mol
LogP1.61
Rot. Bonds4

About 2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine

2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine (PubChem CID 88672633) has the molecular formula C4H9Cl3FNOS and a molecular weight of 244.55 g/mol. Its IUPAC name is 2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine
PubChem CID88672633
Molecular FormulaC4H9Cl3FNOS
Molecular Weight244.55 g/mol
Exact Mass242.95
IUPAC Name2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine
SMILESNCC(Cl)CS(=O)(Cl)(Cl)CF
InChIInChI=1S/C4H9Cl3FNOS/c5-4(1-9)2-11(6,7,10)3-8/h4H,1-3,9H2
InChIKeyVHUMUUMFDVNGKE-UHFFFAOYSA-N
XLogP1.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.55
LogP ≤ 51.61
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 2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine?
The IUPAC name of 2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine (CID 88672633) is 2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine.
What is the SMILES notation for 2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine?
The canonical SMILES for 2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine is NCC(Cl)CS(=O)(Cl)(Cl)CF.
What is the InChIKey of 2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine?
The InChIKey is VHUMUUMFDVNGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl3FNOS/c5-4(1-9)2-11(6,7,10)3-8/h4H,1-3,9H2.
What are the key properties of 2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine?
2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine has a molecular weight of 244.55 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[dichloro-(fluoromethyl)-oxo-λ6-sulfanyl]propan-1-amine is sourced from PubChem (CID 88672633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).