7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C11H13ClFN — CID 11264345

IUPAC7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2ccc(Cl)c(F)c21
InChIInChI=1S/C11H13ClFN/c1-7-6-14-5-4-8-2-3-9(12)11(13)10(7)8/h2-3,7,14H,4-6H2,1H3
InChIKeyLSYBMYCVSJZAMI-UHFFFAOYSA-N
MW213.68 g/mol
LogP2.73
Rot. Bonds

About 7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 11264345) has the molecular formula C11H13ClFN and a molecular weight of 213.68 g/mol. Its IUPAC name is 7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID11264345
Molecular FormulaC11H13ClFN
Molecular Weight213.68 g/mol
Exact Mass213.07
IUPAC Name7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2ccc(Cl)c(F)c21
InChIInChI=1S/C11H13ClFN/c1-7-6-14-5-4-8-2-3-9(12)11(13)10(7)8/h2-3,7,14H,4-6H2,1H3
InChIKeyLSYBMYCVSJZAMI-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.68
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 11264345) is 7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is CC1CNCCc2ccc(Cl)c(F)c21.
What is the InChIKey of 7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is LSYBMYCVSJZAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN/c1-7-6-14-5-4-8-2-3-9(12)11(13)10(7)8/h2-3,7,14H,4-6H2,1H3.
What are the key properties of 7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 213.68 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 11264345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).