(5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine

C12H13F3INO — CID 66906046

IUPAC(5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@H]1CNCCc2cc(OC(F)(F)F)c(I)cc21
InChIInChI=1S/C12H13F3INO/c1-7-6-17-3-2-8-4-11(18-12(13,14)15)10(16)5-9(7)8/h4-5,7,17H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyDCHHWZZHLKXNCB-ZETCQYMHSA-N
MW371.14 g/mol
LogP3.44
Rot. Bonds1

About (5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine

(5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 66906046) has the molecular formula C12H13F3INO and a molecular weight of 371.14 g/mol. Its IUPAC name is (5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name(5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID66906046
Molecular FormulaC12H13F3INO
Molecular Weight371.14 g/mol
Exact Mass371.00
IUPAC Name(5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@H]1CNCCc2cc(OC(F)(F)F)c(I)cc21
InChIInChI=1S/C12H13F3INO/c1-7-6-17-3-2-8-4-11(18-12(13,14)15)10(16)5-9(7)8/h4-5,7,17H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyDCHHWZZHLKXNCB-ZETCQYMHSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.14
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine with MolForge

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Related Compounds

7-Methoxy-1-methyl-8-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10015414
7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10064386
7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 13338337
8-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773900
N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)propan-1-amine
CID 10399784
7-Methoxy-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 24773648
CI 37059-Ba
CID 198121
8-Methoxy-2,3,4,5-tetrahydro-1H-benzo(c)azepine
CID 15496954
6-Methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 13853358
7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 72725528
7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride
CID 12234844
7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
CID 21242906

Frequently Asked Questions

What is the IUPAC name of (5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of (5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 66906046) is (5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for (5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for (5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine is C[C@H]1CNCCc2cc(OC(F)(F)F)c(I)cc21.
What is the InChIKey of (5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is DCHHWZZHLKXNCB-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F3INO/c1-7-6-17-3-2-8-4-11(18-12(13,14)15)10(16)5-9(7)8/h4-5,7,17H,2-3,6H2,1H3/t7-/m0/s1.
What are the key properties of (5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine?
(5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 371.14 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-iodo-5-methyl-8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 66906046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).