(5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine

C17H17F2N — CID 124563593

IUPAC(5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CC[C@@H](c2cc(F)cc(F)c2)c2ccccc2C1
InChIInChI=1S/C17H17F2N/c1-20-7-6-17(13-8-14(18)10-15(19)9-13)16-5-3-2-4-12(16)11-20/h2-5,8-10,17H,6-7,11H2,1H3/t17-/m0/s1
InChIKeyLGRLRHAQOYSFEN-KRWDZBQOSA-N
MW273.33 g/mol
LogP3.93
Rot. Bonds1

About (5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine

(5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 124563593) has the molecular formula C17H17F2N and a molecular weight of 273.33 g/mol. Its IUPAC name is (5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name(5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID124563593
Molecular FormulaC17H17F2N
Molecular Weight273.33 g/mol
Exact Mass273.13
IUPAC Name(5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CC[C@@H](c2cc(F)cc(F)c2)c2ccccc2C1
InChIInChI=1S/C17H17F2N/c1-20-7-6-17(13-8-14(18)10-15(19)9-13)16-5-3-2-4-12(16)11-20/h2-5,8-10,17H,6-7,11H2,1H3/t17-/m0/s1
InChIKeyLGRLRHAQOYSFEN-KRWDZBQOSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of (5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine (CID 124563593) is (5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for (5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for (5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine is CN1CC[C@@H](c2cc(F)cc(F)c2)c2ccccc2C1.
What is the InChIKey of (5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is LGRLRHAQOYSFEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17F2N/c1-20-7-6-17(13-8-14(18)10-15(19)9-13)16-5-3-2-4-12(16)11-20/h2-5,8-10,17H,6-7,11H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine?
(5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 273.33 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 124563593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).