chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate

C11H7ClF3NO2 — CID 69338529

IUPACchloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate
SMILESO=C(OCl)C1=Cc2ccccc2N[C@@H]1C(F)(F)F
InChIInChI=1S/C11H7ClF3NO2/c12-18-10(17)7-5-6-3-1-2-4-8(6)16-9(7)11(13,14)15/h1-5,9,16H/t9-/m0/s1
InChIKeyMGWHKJLHHGUPCP-VIFPVBQESA-N
MW277.63 g/mol
LogP3.12
Rot. Bonds1

About chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate

chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate (PubChem CID 69338529) has the molecular formula C11H7ClF3NO2 and a molecular weight of 277.63 g/mol. Its IUPAC name is chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Namechloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate
PubChem CID69338529
Molecular FormulaC11H7ClF3NO2
Molecular Weight277.63 g/mol
Exact Mass277.01
IUPAC Namechloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate
SMILESO=C(OCl)C1=Cc2ccccc2N[C@@H]1C(F)(F)F
InChIInChI=1S/C11H7ClF3NO2/c12-18-10(17)7-5-6-3-1-2-4-8(6)16-9(7)11(13,14)15/h1-5,9,16H/t9-/m0/s1
InChIKeyMGWHKJLHHGUPCP-VIFPVBQESA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate?
The IUPAC name of chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate (CID 69338529) is chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate.
What is the SMILES notation for chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate?
The canonical SMILES for chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate is O=C(OCl)C1=Cc2ccccc2N[C@@H]1C(F)(F)F.
What is the InChIKey of chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate?
The InChIKey is MGWHKJLHHGUPCP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H7ClF3NO2/c12-18-10(17)7-5-6-3-1-2-4-8(6)16-9(7)11(13,14)15/h1-5,9,16H/t9-/m0/s1.
What are the key properties of chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate?
chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate has a molecular weight of 277.63 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro (2S)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 69338529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).