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

C17H25F2NO — CID 64688605

IUPAC1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine
SMILESCC1CCc2ccc(OC(F)F)cc2C(C(C)(C)C)NC1
InChIInChI=1S/C17H25F2NO/c1-11-5-6-12-7-8-13(21-16(18)19)9-14(12)15(20-10-11)17(2,3)4/h7-9,11,15-16,20H,5-6,10H2,1-4H3
InChIKeyKZDVLPBYFGKHEQ-UHFFFAOYSA-N
MW297.39 g/mol
LogP4.55
Rot. Bonds2

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

1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine (PubChem CID 64688605) has the molecular formula C17H25F2NO and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine.

Molecular Properties

Compound Name1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine
PubChem CID64688605
Molecular FormulaC17H25F2NO
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine
SMILESCC1CCc2ccc(OC(F)F)cc2C(C(C)(C)C)NC1
InChIInChI=1S/C17H25F2NO/c1-11-5-6-12-7-8-13(21-16(18)19)9-14(12)15(20-10-11)17(2,3)4/h7-9,11,15-16,20H,5-6,10H2,1-4H3
InChIKeyKZDVLPBYFGKHEQ-UHFFFAOYSA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-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

9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine
CID 64688197
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
1-tert-butyl-4-methyl-7-propan-2-yloxy-1,2,3,4-tetrahydroisoquinoline
CID 64687801
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-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline
CID 62495291
1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 64689582
6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 82076236
2-methyl-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 58840067
(7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine
CID 174111834

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine?
The IUPAC name of 1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine (CID 64688605) is 1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine.
What is the SMILES notation for 1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine?
The canonical SMILES for 1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine is CC1CCc2ccc(OC(F)F)cc2C(C(C)(C)C)NC1.
What is the InChIKey of 1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine?
The InChIKey is KZDVLPBYFGKHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO/c1-11-5-6-12-7-8-13(21-16(18)19)9-14(12)15(20-10-11)17(2,3)4/h7-9,11,15-16,20H,5-6,10H2,1-4H3.
What are the key properties of 1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine?
1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine has a molecular weight of 297.39 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine is sourced from PubChem (CID 64688605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).