2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine

C23H21F3N2O — CID 169234153

IUPAC2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine
SMILESCC1(C)COc2c1cc(C(CN)c1ccccc1)nc2-c1cc(F)c(F)cc1F
InChIInChI=1S/C23H21F3N2O/c1-23(2)12-29-22-16(23)9-20(15(11-27)13-6-4-3-5-7-13)28-21(22)14-8-18(25)19(26)10-17(14)24/h3-10,15H,11-12,27H2,1-2H3
InChIKeyUYIMBTKSLPIFCX-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.93
Rot. Bonds4

About 2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine

2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine (PubChem CID 169234153) has the molecular formula C23H21F3N2O and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine.

Molecular Properties

Compound Name2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine
PubChem CID169234153
Molecular FormulaC23H21F3N2O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine
SMILESCC1(C)COc2c1cc(C(CN)c1ccccc1)nc2-c1cc(F)c(F)cc1F
InChIInChI=1S/C23H21F3N2O/c1-23(2)12-29-22-16(23)9-20(15(11-27)13-6-4-3-5-7-13)28-21(22)14-8-18(25)19(26)10-17(14)24/h3-10,15H,11-12,27H2,1-2H3
InChIKeyUYIMBTKSLPIFCX-UHFFFAOYSA-N
XLogP4.93
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine?
The IUPAC name of 2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine (CID 169234153) is 2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine.
What is the SMILES notation for 2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine?
The canonical SMILES for 2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine is CC1(C)COc2c1cc(C(CN)c1ccccc1)nc2-c1cc(F)c(F)cc1F.
What is the InChIKey of 2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine?
The InChIKey is UYIMBTKSLPIFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O/c1-23(2)12-29-22-16(23)9-20(15(11-27)13-6-4-3-5-7-13)28-21(22)14-8-18(25)19(26)10-17(14)24/h3-10,15H,11-12,27H2,1-2H3.
What are the key properties of 2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine?
2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine has a molecular weight of 398.43 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-phenylethanamine is sourced from PubChem (CID 169234153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).