1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine

C14H17F2N3 — CID 174310707

IUPAC1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine
SMILESCC1Cc2c([nH]c3ccccc23)CN1CC(N)(F)F
InChIInChI=1S/C14H17F2N3/c1-9-6-11-10-4-2-3-5-12(10)18-13(11)7-19(9)8-14(15,16)17/h2-5,9,18H,6-8,17H2,1H3
InChIKeyYYPDYVDXBFAOBY-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.47
Rot. Bonds2

About 1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine

1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine (PubChem CID 174310707) has the molecular formula C14H17F2N3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine.

Molecular Properties

Compound Name1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine
PubChem CID174310707
Molecular FormulaC14H17F2N3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine
SMILESCC1Cc2c([nH]c3ccccc23)CN1CC(N)(F)F
InChIInChI=1S/C14H17F2N3/c1-9-6-11-10-4-2-3-5-12(10)18-13(11)7-19(9)8-14(15,16)17/h2-5,9,18H,6-8,17H2,1H3
InChIKeyYYPDYVDXBFAOBY-UHFFFAOYSA-N
XLogP2.47
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330595
(3R)-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427754
(3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170727866
1H-indol-2-ylmethanol;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170951156
5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170950632
(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987678
(3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987716
2-[(3-fluoroazetidin-1-yl)methyl]-1H-indole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170951137
2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164923628
2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;2-[(3-methylazetidin-1-yl)methyl]-1H-indole
CID 170951190
1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170950596
(3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102451

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine?
The IUPAC name of 1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine (CID 174310707) is 1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine.
What is the SMILES notation for 1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine?
The canonical SMILES for 1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine is CC1Cc2c([nH]c3ccccc23)CN1CC(N)(F)F.
What is the InChIKey of 1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine?
The InChIKey is YYPDYVDXBFAOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3/c1-9-6-11-10-4-2-3-5-12(10)18-13(11)7-19(9)8-14(15,16)17/h2-5,9,18H,6-8,17H2,1H3.
What are the key properties of 1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine?
1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine has a molecular weight of 265.31 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine is sourced from PubChem (CID 174310707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).