4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline

C15H20F2N2O — CID 63733939

IUPAC4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline
SMILESNc1ccc(N2CCOC3CCCCC32)c(C(F)F)c1
InChIInChI=1S/C15H20F2N2O/c16-15(17)11-9-10(18)5-6-12(11)19-7-8-20-14-4-2-1-3-13(14)19/h5-6,9,13-15H,1-4,7-8,18H2
InChIKeyGHSUUIPCDUXRHO-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.35
Rot. Bonds2

About 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline (PubChem CID 63733939) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline.

Molecular Properties

Compound Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline
PubChem CID63733939
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline
SMILESNc1ccc(N2CCOC3CCCCC32)c(C(F)F)c1
InChIInChI=1S/C15H20F2N2O/c16-15(17)11-9-10(18)5-6-12(11)19-7-8-20-14-4-2-1-3-13(14)19/h5-6,9,13-15H,1-4,7-8,18H2
InChIKeyGHSUUIPCDUXRHO-UHFFFAOYSA-N
XLogP3.35
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-fluoro-5-iodoaniline
CID 66101867
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline
CID 62506807
1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine
CID 62913085
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzenecarbothioamide
CID 114891614
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline
CID 113325242
3-(difluoromethyl)-4-(3-ethylmorpholin-4-yl)aniline
CID 63735289
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide
CID 63093510
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine
CID 106747568
4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile
CID 124678225
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide
CID 115545609
3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline
CID 63733954
3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline
CID 65283617

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline?
The IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline (CID 63733939) is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline.
What is the SMILES notation for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline?
The canonical SMILES for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline is Nc1ccc(N2CCOC3CCCCC32)c(C(F)F)c1.
What is the InChIKey of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline?
The InChIKey is GHSUUIPCDUXRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c16-15(17)11-9-10(18)5-6-12(11)19-7-8-20-14-4-2-1-3-13(14)19/h5-6,9,13-15H,1-4,7-8,18H2.
What are the key properties of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline?
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline has a molecular weight of 282.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline is sourced from PubChem (CID 63733939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).