(5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine

C12H15ClFN — CID 68581320

IUPAC(5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC[C@H]1CN(C)CCc2ccc(Cl)c(F)c21
InChIInChI=1S/C12H15ClFN/c1-8-7-15(2)6-5-9-3-4-10(13)12(14)11(8)9/h3-4,8H,5-7H2,1-2H3/t8-/m0/s1
InChIKeyUYBYXTXDBNXELZ-QMMMGPOBSA-N
MW227.71 g/mol
LogP3.07
Rot. Bonds

About (5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine

(5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 68581320) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is (5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name(5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID68581320
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name(5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC[C@H]1CN(C)CCc2ccc(Cl)c(F)c21
InChIInChI=1S/C12H15ClFN/c1-8-7-15(2)6-5-9-3-4-10(13)12(14)11(8)9/h3-4,8H,5-7H2,1-2H3/t8-/m0/s1
InChIKeyUYBYXTXDBNXELZ-QMMMGPOBSA-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 (5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of (5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine (CID 68581320) is (5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for (5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for (5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine is C[C@H]1CN(C)CCc2ccc(Cl)c(F)c21.
What is the InChIKey of (5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is UYBYXTXDBNXELZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-8-7-15(2)6-5-9-3-4-10(13)12(14)11(8)9/h3-4,8H,5-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
(5R)-7-chloro-6-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 (5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 68581320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).