2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol

C11H12F3NO — CID 84794176

IUPAC2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol
SMILESOc1c(CC2CCNC2)cc(F)c(F)c1F
InChIInChI=1S/C11H12F3NO/c12-8-4-7(3-6-1-2-15-5-6)11(16)10(14)9(8)13/h4,6,15-16H,1-3,5H2
InChIKeyNLNGBPRXJSORIS-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.96
Rot. Bonds2

About 2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol

2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol (PubChem CID 84794176) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol.

Molecular Properties

Compound Name2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol
PubChem CID84794176
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol
SMILESOc1c(CC2CCNC2)cc(F)c(F)c1F
InChIInChI=1S/C11H12F3NO/c12-8-4-7(3-6-1-2-15-5-6)11(16)10(14)9(8)13/h4,6,15-16H,1-3,5H2
InChIKeyNLNGBPRXJSORIS-UHFFFAOYSA-N
XLogP1.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trifluoro-6-(piperidin-4-ylmethyl)phenol
CID 117364515
4-chloro-2-fluoro-6-(pyrrolidin-3-ylmethyl)phenol
CID 84793216
2-fluoro-4-(pyrrolidin-3-ylmethyl)benzene-1,3-diol
CID 84781540
5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol
CID 84809503
4-[(2,3,4,5-tetrafluorophenyl)methyl]piperidine
CID 117117923
2,4-difluoro-6-(piperidin-3-ylmethyl)phenol
CID 84791352
2,4-difluoro-3-methylsulfonyl-6-(piperidin-4-ylmethyl)phenol
CID 117490642
4-ethyl-2-fluoro-6-(piperidin-4-ylmethyl)phenol
CID 84798682
4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol
CID 84814975
2,5-difluoro-4-(piperidin-4-ylmethyl)phenol
CID 117326872
2-(pyrrolidin-3-ylmethyl)phenol
CID 82599560
4-[(2,3-difluoro-5-methylphenyl)methyl]piperidine
CID 117323666

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol?
The IUPAC name of 2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol (CID 84794176) is 2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol.
What is the SMILES notation for 2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol?
The canonical SMILES for 2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol is Oc1c(CC2CCNC2)cc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol?
The InChIKey is NLNGBPRXJSORIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c12-8-4-7(3-6-1-2-15-5-6)11(16)10(14)9(8)13/h4,6,15-16H,1-3,5H2.
What are the key properties of 2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol?
2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol has a molecular weight of 231.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol is sourced from PubChem (CID 84794176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).