(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol

C12H14ClF3N2O — CID 67953814

IUPAC(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol
SMILESCCC1C[C@H](O)CN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2O/c1-2-8-4-9(19)6-18(8)11-10(13)3-7(5-17-11)12(14,15)16/h3,5,8-9,19H,2,4,6H2,1H3/t8?,9-/m0/s1
InChIKeyQMFAZBZEMNQWGX-GKAPJAKFSA-N
MW294.70 g/mol
LogP3.10
Rot. Bonds2

About (3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol

(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol (PubChem CID 67953814) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is (3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol
PubChem CID67953814
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol
SMILESCCC1C[C@H](O)CN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2O/c1-2-8-4-9(19)6-18(8)11-10(13)3-7(5-17-11)12(14,15)16/h3,5,8-9,19H,2,4,6H2,1H3/t8?,9-/m0/s1
InChIKeyQMFAZBZEMNQWGX-GKAPJAKFSA-N
XLogP3.10
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol (CID 67953814) is (3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol is CCC1C[C@H](O)CN1c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol?
The InChIKey is QMFAZBZEMNQWGX-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c1-2-8-4-9(19)6-18(8)11-10(13)3-7(5-17-11)12(14,15)16/h3,5,8-9,19H,2,4,6H2,1H3/t8?,9-/m0/s1.
What are the key properties of (3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol?
(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol has a molecular weight of 294.70 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrrolidin-3-ol is sourced from PubChem (CID 67953814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).