(3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol

C9H16F3NO2 — CID 97221959

IUPAC(3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCOCCCN1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C9H16F3NO2/c1-15-6-2-4-13-5-3-8(14,7-13)9(10,11)12/h14H,2-7H2,1H3/t8-/m0/s1
InChIKeyDOLFTMFWVGLFNC-QMMMGPOBSA-N
MW227.23 g/mol
LogP1.02
Rot. Bonds4

About (3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol

(3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 97221959) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is (3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID97221959
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name(3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCOCCCN1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C9H16F3NO2/c1-15-6-2-4-13-5-3-8(14,7-13)9(10,11)12/h14H,2-7H2,1H3/t8-/m0/s1
InChIKeyDOLFTMFWVGLFNC-QMMMGPOBSA-N
XLogP1.02
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol (CID 97221959) is (3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol is COCCCN1CC[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is DOLFTMFWVGLFNC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-15-6-2-4-13-5-3-8(14,7-13)9(10,11)12/h14H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
(3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 227.23 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 97221959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).