7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine

C12H15ClFN — CID 22292829

IUPAC7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC1CN(C)CCc2cc(F)c(Cl)cc21
InChIInChI=1S/C12H15ClFN/c1-8-7-15(2)4-3-9-5-12(14)11(13)6-10(8)9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyMOXWBYJSZZSDBA-UHFFFAOYSA-N
MW227.71 g/mol
LogP3.07
Rot. Bonds

About 7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine

7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 22292829) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is 7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID22292829
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC1CN(C)CCc2cc(F)c(Cl)cc21
InChIInChI=1S/C12H15ClFN/c1-8-7-15(2)4-3-9-5-12(14)11(13)6-10(8)9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyMOXWBYJSZZSDBA-UHFFFAOYSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine (CID 22292829) is 7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine is CC1CN(C)CCc2cc(F)c(Cl)cc21.
What is the InChIKey of 7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is MOXWBYJSZZSDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-8-7-15(2)4-3-9-5-12(14)11(13)6-10(8)9/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 227.71 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 22292829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).