4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline

C15H21FN2 — CID 82746595

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline
SMILESNc1ccc(CN2CCC3CCCCC32)c(F)c1
InChIInChI=1S/C15H21FN2/c16-14-9-13(17)6-5-12(14)10-18-8-7-11-3-1-2-4-15(11)18/h5-6,9,11,15H,1-4,7-8,10,17H2
InChIKeyWTVKFNVVYKFYAS-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.17
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline (PubChem CID 82746595) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline
PubChem CID82746595
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline
SMILESNc1ccc(CN2CCC3CCCCC32)c(F)c1
InChIInChI=1S/C15H21FN2/c16-14-9-13(17)6-5-12(14)10-18-8-7-11-3-1-2-4-15(11)18/h5-6,9,11,15H,1-4,7-8,10,17H2
InChIKeyWTVKFNVVYKFYAS-UHFFFAOYSA-N
XLogP3.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline with MolForge

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750691
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline
CID 102725473
4-[(2-ethylpiperidin-1-yl)methyl]-3-fluoroaniline
CID 64767866
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-fluoroaniline
CID 82747102
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline
CID 107208571
1-[(4-amino-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 64770224
1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750472
1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 63462733
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline
CID 82750106
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide
CID 82751891
4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline
CID 64768462
3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
CID 64769448

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline (CID 82746595) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline is Nc1ccc(CN2CCC3CCCCC32)c(F)c1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline?
The InChIKey is WTVKFNVVYKFYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c16-14-9-13(17)6-5-12(14)10-18-8-7-11-3-1-2-4-15(11)18/h5-6,9,11,15H,1-4,7-8,10,17H2.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline has a molecular weight of 248.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline is sourced from PubChem (CID 82746595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).