2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine

C12H11ClFN — CID 123775597

IUPAC2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine
SMILESCC1(C)C=CC(Cl)=Nc2ccc(F)cc21
InChIInChI=1S/C12H11ClFN/c1-12(2)6-5-11(13)15-10-4-3-8(14)7-9(10)12/h3-7H,1-2H3
InChIKeyADTNWNXWJRPSFH-UHFFFAOYSA-N
MW223.68 g/mol
LogP3.94
Rot. Bonds

About 2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine

2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine (PubChem CID 123775597) has the molecular formula C12H11ClFN and a molecular weight of 223.68 g/mol. Its IUPAC name is 2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine.

Molecular Properties

Compound Name2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine
PubChem CID123775597
Molecular FormulaC12H11ClFN
Molecular Weight223.68 g/mol
Exact Mass223.06
IUPAC Name2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine
SMILESCC1(C)C=CC(Cl)=Nc2ccc(F)cc21
InChIInChI=1S/C12H11ClFN/c1-12(2)6-5-11(13)15-10-4-3-8(14)7-9(10)12/h3-7H,1-2H3
InChIKeyADTNWNXWJRPSFH-UHFFFAOYSA-N
XLogP3.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine?
The IUPAC name of 2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine (CID 123775597) is 2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine.
What is the SMILES notation for 2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine?
The canonical SMILES for 2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine is CC1(C)C=CC(Cl)=Nc2ccc(F)cc21.
What is the InChIKey of 2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine?
The InChIKey is ADTNWNXWJRPSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN/c1-12(2)6-5-11(13)15-10-4-3-8(14)7-9(10)12/h3-7H,1-2H3.
What are the key properties of 2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine?
2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine has a molecular weight of 223.68 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine is sourced from PubChem (CID 123775597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).