[(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate

C15H12ClF3N2O2 — CID 68747005

IUPAC[(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate
SMILESO=C(OC1=CC[C@@H](C(F)(F)F)CC1)c1cn2cccc(Cl)c2n1
InChIInChI=1S/C15H12ClF3N2O2/c16-11-2-1-7-21-8-12(20-13(11)21)14(22)23-10-5-3-9(4-6-10)15(17,18)19/h1-2,5,7-9H,3-4,6H2/t9-/m1/s1
InChIKeyHXWCDLDACLKMQX-SECBINFHSA-N
MW344.72 g/mol
LogP4.39
Rot. Bonds2

About [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate

[(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 68747005) has the molecular formula C15H12ClF3N2O2 and a molecular weight of 344.72 g/mol. Its IUPAC name is [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name[(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID68747005
Molecular FormulaC15H12ClF3N2O2
Molecular Weight344.72 g/mol
Exact Mass344.05
IUPAC Name[(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate
SMILESO=C(OC1=CC[C@@H](C(F)(F)F)CC1)c1cn2cccc(Cl)c2n1
InChIInChI=1S/C15H12ClF3N2O2/c16-11-2-1-7-21-8-12(20-13(11)21)14(22)23-10-5-3-9(4-6-10)15(17,18)19/h1-2,5,7-9H,3-4,6H2/t9-/m1/s1
InChIKeyHXWCDLDACLKMQX-SECBINFHSA-N
XLogP4.39
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate (CID 68747005) is [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate is O=C(OC1=CC[C@@H](C(F)(F)F)CC1)c1cn2cccc(Cl)c2n1.
What is the InChIKey of [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is HXWCDLDACLKMQX-SECBINFHSA-N. The full InChI is InChI=1S/C15H12ClF3N2O2/c16-11-2-1-7-21-8-12(20-13(11)21)14(22)23-10-5-3-9(4-6-10)15(17,18)19/h1-2,5,7-9H,3-4,6H2/t9-/m1/s1.
What are the key properties of [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate?
[(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 344.72 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] 8-chloroimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 68747005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).