5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole

C11H15F2N — CID 163478583

IUPAC5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole
SMILESCCC1=CC(F)C2NC(C)CC2=C1F
InChIInChI=1S/C11H15F2N/c1-3-7-5-9(12)11-8(10(7)13)4-6(2)14-11/h5-6,9,11,14H,3-4H2,1-2H3
InChIKeyCCPGTUWCXSYJHS-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.65
Rot. Bonds1

About 5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole

5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole (PubChem CID 163478583) has the molecular formula C11H15F2N and a molecular weight of 199.24 g/mol. Its IUPAC name is 5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole.

Molecular Properties

Compound Name5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole
PubChem CID163478583
Molecular FormulaC11H15F2N
Molecular Weight199.24 g/mol
Exact Mass199.12
IUPAC Name5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole
SMILESCCC1=CC(F)C2NC(C)CC2=C1F
InChIInChI=1S/C11H15F2N/c1-3-7-5-9(12)11-8(10(7)13)4-6(2)14-11/h5-6,9,11,14H,3-4H2,1-2H3
InChIKeyCCPGTUWCXSYJHS-UHFFFAOYSA-N
XLogP2.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4R)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine
CID 66694342
(2S,4R)-4-fluoro-2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 66695539
N-methyl-3-(trifluoromethyl)cyclohex-2-en-1-amine
CID 89073810
(1R)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 89293523
2-(4-Fluorocyclohexa-1,3-dien-1-yl)pyrrolidine
CID 117997940
3-(Trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 118008135
4-fluoro-2,3,5,7a-tetrahydro-1H-indole
CID 118633833
2-(2,5-Difluorohexa-2,4-dien-3-yl)piperidine
CID 123481461
2-(4-fluorocyclohexa-1,3-dien-1-yl)-2,5-dihydro-1H-pyrrole
CID 123702371
6-fluoro-2-methyl-2,3,3a,7a-tetrahydro-1H-indole
CID 123866645
(2R,4S)-2-[(1S)-2,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine
CID 126665135
(2R,4S)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
CID 126665170

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole?
The IUPAC name of 5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole (CID 163478583) is 5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole.
What is the SMILES notation for 5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole?
The canonical SMILES for 5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole is CCC1=CC(F)C2NC(C)CC2=C1F.
What is the InChIKey of 5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole?
The InChIKey is CCPGTUWCXSYJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N/c1-3-7-5-9(12)11-8(10(7)13)4-6(2)14-11/h5-6,9,11,14H,3-4H2,1-2H3.
What are the key properties of 5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole?
5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole has a molecular weight of 199.24 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4,7-difluoro-2-methyl-2,3,7,7a-tetrahydro-1H-indole is sourced from PubChem (CID 163478583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).