N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine

C16H20F3N3 — CID 112540768

IUPACN-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCN1Cc2cc3c(CCNCC(F)(F)F)cn(C)c3cc2C1
InChIInChI=1S/C16H20F3N3/c1-21-7-12-5-14-11(3-4-20-10-16(17,18)19)9-22(2)15(14)6-13(12)8-21/h5-6,9,20H,3-4,7-8,10H2,1-2H3
InChIKeyJHXQJDCJCFAHMW-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.82
Rot. Bonds4

About N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 112540768) has the molecular formula C16H20F3N3 and a molecular weight of 311.35 g/mol. Its IUPAC name is N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID112540768
Molecular FormulaC16H20F3N3
Molecular Weight311.35 g/mol
Exact Mass311.16
IUPAC NameN-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCN1Cc2cc3c(CCNCC(F)(F)F)cn(C)c3cc2C1
InChIInChI=1S/C16H20F3N3/c1-21-7-12-5-14-11(3-4-20-10-16(17,18)19)9-22(2)15(14)6-13(12)8-21/h5-6,9,20H,3-4,7-8,10H2,1-2H3
InChIKeyJHXQJDCJCFAHMW-UHFFFAOYSA-N
XLogP2.82
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.82
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 N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine (CID 112540768) is N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine is CN1Cc2cc3c(CCNCC(F)(F)F)cn(C)c3cc2C1.
What is the InChIKey of N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is JHXQJDCJCFAHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3/c1-21-7-12-5-14-11(3-4-20-10-16(17,18)19)9-22(2)15(14)6-13(12)8-21/h5-6,9,20H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 311.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 112540768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).