(2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C9H11ClFNO3 — CID 87794778

IUPAC(2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(CCl)C1=CCN(C(=O)O)[C@H](CF)C1
InChIInChI=1S/C9H11ClFNO3/c10-4-8(13)6-1-2-12(9(14)15)7(3-6)5-11/h1,7H,2-5H2,(H,14,15)/t7-/m0/s1
InChIKeyBOVXWARVAYLRDY-ZETCQYMHSA-N
MW235.64 g/mol
LogP1.44
Rot. Bonds3

About (2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

(2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 87794778) has the molecular formula C9H11ClFNO3 and a molecular weight of 235.64 g/mol. Its IUPAC name is (2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID87794778
Molecular FormulaC9H11ClFNO3
Molecular Weight235.64 g/mol
Exact Mass235.04
IUPAC Name(2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(CCl)C1=CCN(C(=O)O)[C@H](CF)C1
InChIInChI=1S/C9H11ClFNO3/c10-4-8(13)6-1-2-12(9(14)15)7(3-6)5-11/h1,7H,2-5H2,(H,14,15)/t7-/m0/s1
InChIKeyBOVXWARVAYLRDY-ZETCQYMHSA-N
XLogP1.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.64
LogP ≤ 51.44
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 (2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of (2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 87794778) is (2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for (2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(CCl)C1=CCN(C(=O)O)[C@H](CF)C1.
What is the InChIKey of (2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is BOVXWARVAYLRDY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11ClFNO3/c10-4-8(13)6-1-2-12(9(14)15)7(3-6)5-11/h1,7H,2-5H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
(2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 235.64 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 87794778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).