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

C13H17F2NO — CID 64686605

IUPAC9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine
SMILESCC1CCc2ccc(OC(F)F)cc2CCN1
InChIInChI=1S/C13H17F2NO/c1-9-2-3-10-4-5-12(17-13(14)15)8-11(10)6-7-16-9/h4-5,8-9,13,16H,2-3,6-7H2,1H3
InChIKeyXKTFPMDTRZZZCN-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.75
Rot. Bonds2

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

9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine (PubChem CID 64686605) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine.

Molecular Properties

Compound Name9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine
PubChem CID64686605
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine
SMILESCC1CCc2ccc(OC(F)F)cc2CCN1
InChIInChI=1S/C13H17F2NO/c1-9-2-3-10-4-5-12(17-13(14)15)8-11(10)6-7-16-9/h4-5,8-9,13,16H,2-3,6-7H2,1H3
InChIKeyXKTFPMDTRZZZCN-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 82076236
9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine
CID 64688197
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
(2S,4S)-N-[4-(difluoromethoxy)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616787
6-(difluoromethoxy)-1,2,3,4-tetrahydroquinoline
CID 16792853
6-(difluoromethoxy)-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865265
8-fluoro-3-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 84718242
3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79726201
1-[4-(difluoromethoxy)phenyl]-3-methylpiperazine
CID 64925028
3-(difluoromethoxy)-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63822639
(2R,5S)-5-[[3-(difluoromethoxy)phenyl]methoxy]-2-methylpiperidine
CID 177205598

Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine?
The IUPAC name of 9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine (CID 64686605) is 9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine.
What is the SMILES notation for 9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine?
The canonical SMILES for 9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine is CC1CCc2ccc(OC(F)F)cc2CCN1.
What is the InChIKey of 9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine?
The InChIKey is XKTFPMDTRZZZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-9-2-3-10-4-5-12(17-13(14)15)8-11(10)6-7-16-9/h4-5,8-9,13,16H,2-3,6-7H2,1H3.
What are the key properties of 9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine?
9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine has a molecular weight of 241.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-3-benzazocine is sourced from PubChem (CID 64686605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).