5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine

C13H16ClF3N2 — CID 130192282

IUPAC5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine
SMILESCC[C@@]1(C)CCN(c2cc(C(F)(F)F)c(Cl)cn2)C1
InChIInChI=1S/C13H16ClF3N2/c1-3-12(2)4-5-19(8-12)11-6-9(13(15,16)17)10(14)7-18-11/h6-7H,3-5,8H2,1-2H3/t12-/m0/s1
InChIKeyKMDDMEMKDDADQG-LBPRGKRZSA-N
MW292.73 g/mol
LogP4.38
Rot. Bonds2

About 5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine

5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine (PubChem CID 130192282) has the molecular formula C13H16ClF3N2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine
PubChem CID130192282
Molecular FormulaC13H16ClF3N2
Molecular Weight292.73 g/mol
Exact Mass292.10
IUPAC Name5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine
SMILESCC[C@@]1(C)CCN(c2cc(C(F)(F)F)c(Cl)cn2)C1
InChIInChI=1S/C13H16ClF3N2/c1-3-12(2)4-5-19(8-12)11-6-9(13(15,16)17)10(14)7-18-11/h6-7H,3-5,8H2,1-2H3/t12-/m0/s1
InChIKeyKMDDMEMKDDADQG-LBPRGKRZSA-N
XLogP4.38
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine (CID 130192282) is 5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine is CC[C@@]1(C)CCN(c2cc(C(F)(F)F)c(Cl)cn2)C1.
What is the InChIKey of 5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine?
The InChIKey is KMDDMEMKDDADQG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClF3N2/c1-3-12(2)4-5-19(8-12)11-6-9(13(15,16)17)10(14)7-18-11/h6-7H,3-5,8H2,1-2H3/t12-/m0/s1.
What are the key properties of 5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine?
5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine has a molecular weight of 292.73 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 130192282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).