[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol

C19H14BrF9N2O — CID 87159219

IUPAC[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol
SMILESOCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br
InChIInChI=1S/C19H14BrF9N2O/c20-15-10(8-32)1-2-14(30-15)31-4-3-16(9-31,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-7,32H,3-4,8-9H2
InChIKeyHMMMZCIGBVWFEG-UHFFFAOYSA-N
MW537.22 g/mol
LogP6.08
Rot. Bonds3

About [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol

[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol (PubChem CID 87159219) has the molecular formula C19H14BrF9N2O and a molecular weight of 537.22 g/mol. Its IUPAC name is [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol
PubChem CID87159219
Molecular FormulaC19H14BrF9N2O
Molecular Weight537.22 g/mol
Exact Mass536.01
IUPAC Name[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol
SMILESOCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br
InChIInChI=1S/C19H14BrF9N2O/c20-15-10(8-32)1-2-14(30-15)31-4-3-16(9-31,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-7,32H,3-4,8-9H2
InChIKeyHMMMZCIGBVWFEG-UHFFFAOYSA-N
XLogP6.08
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.22
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol?
The IUPAC name of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol (CID 87159219) is [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol.
What is the SMILES notation for [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol?
The canonical SMILES for [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol is OCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br.
What is the InChIKey of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol?
The InChIKey is HMMMZCIGBVWFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF9N2O/c20-15-10(8-32)1-2-14(30-15)31-4-3-16(9-31,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-7,32H,3-4,8-9H2.
What are the key properties of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol?
[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol has a molecular weight of 537.22 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol is sourced from PubChem (CID 87159219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).