[(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol

C17H22F3NO2 — CID 171079939

IUPAC[(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol
SMILESC=C(CCN1CCC[C@H]1CO)c1cc(OC(F)(F)F)ccc1C
InChIInChI=1S/C17H22F3NO2/c1-12-5-6-15(23-17(18,19)20)10-16(12)13(2)7-9-21-8-3-4-14(21)11-22/h5-6,10,14,22H,2-4,7-9,11H2,1H3/t14-/m0/s1
InChIKeyQTRSWXAQRCIKOV-AWEZNQCLSA-N
MW329.36 g/mol
LogP3.75
Rot. Bonds6

About [(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol (PubChem CID 171079939) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is [(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol
PubChem CID171079939
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name[(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol
SMILESC=C(CCN1CCC[C@H]1CO)c1cc(OC(F)(F)F)ccc1C
InChIInChI=1S/C17H22F3NO2/c1-12-5-6-15(23-17(18,19)20)10-16(12)13(2)7-9-21-8-3-4-14(21)11-22/h5-6,10,14,22H,2-4,7-9,11H2,1H3/t14-/m0/s1
InChIKeyQTRSWXAQRCIKOV-AWEZNQCLSA-N
XLogP3.75
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol (CID 171079939) is [(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol is C=C(CCN1CCC[C@H]1CO)c1cc(OC(F)(F)F)ccc1C.
What is the InChIKey of [(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol?
The InChIKey is QTRSWXAQRCIKOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-12-5-6-15(23-17(18,19)20)10-16(12)13(2)7-9-21-8-3-4-14(21)11-22/h5-6,10,14,22H,2-4,7-9,11H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol has a molecular weight of 329.36 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[2-methyl-5-(trifluoromethoxy)phenyl]but-3-enyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 171079939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).