9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine

C16H23F2NO — CID 64688197

IUPAC9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine
SMILESCC1CCc2ccc(OC(F)F)cc2C(C(C)C)NC1
InChIInChI=1S/C16H23F2NO/c1-10(2)15-14-8-13(20-16(17)18)7-6-12(14)5-4-11(3)9-19-15/h6-8,10-11,15-16,19H,4-5,9H2,1-3H3
InChIKeyGRLWMAFOJPTSDT-UHFFFAOYSA-N
MW283.36 g/mol
LogP4.16
Rot. Bonds3

About 9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine

9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine (PubChem CID 64688197) has the molecular formula C16H23F2NO and a molecular weight of 283.36 g/mol. Its IUPAC name is 9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine.

Molecular Properties

Compound Name9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine
PubChem CID64688197
Molecular FormulaC16H23F2NO
Molecular Weight283.36 g/mol
Exact Mass283.17
IUPAC Name9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine
SMILESCC1CCc2ccc(OC(F)F)cc2C(C(C)C)NC1
InChIInChI=1S/C16H23F2NO/c1-10(2)15-14-8-13(20-16(17)18)7-6-12(14)5-4-11(3)9-19-15/h6-8,10-11,15-16,19H,4-5,9H2,1-3H3
InChIKeyGRLWMAFOJPTSDT-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine with MolForge

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Related Compounds

1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine
CID 64688605
3-(difluoromethoxy)-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79729855
9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine
CID 64686605
3-(difluoromethoxy)-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63822639
4-methyl-1-propan-2-yl-7-propan-2-yloxy-1,2,3,4-tetrahydroisoquinoline
CID 64687395
3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79726201
2-chloro-N-[(1S)-6-(difluoromethoxy)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 167906269
1-[4-(difluoromethoxy)phenyl]-2-methyl-5-propan-2-ylpiperazine
CID 64938447
6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 82076236
1-ethyl-7-propan-2-yloxy-1,2,3,4-tetrahydroisoquinoline
CID 62373597
7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 62738038
7-phenyl-1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 55068608

Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine?
The IUPAC name of 9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine (CID 64688197) is 9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine.
What is the SMILES notation for 9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine?
The canonical SMILES for 9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine is CC1CCc2ccc(OC(F)F)cc2C(C(C)C)NC1.
What is the InChIKey of 9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine?
The InChIKey is GRLWMAFOJPTSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO/c1-10(2)15-14-8-13(20-16(17)18)7-6-12(14)5-4-11(3)9-19-15/h6-8,10-11,15-16,19H,4-5,9H2,1-3H3.
What are the key properties of 9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine?
9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine has a molecular weight of 283.36 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine is sourced from PubChem (CID 64688197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).