(5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol

C11H12ClF2NO2 — CID 137373513

IUPAC(5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
SMILESOC[C@]1(O)c2cc(Cl)ccc2NCCC1(F)F
InChIInChI=1S/C11H12ClF2NO2/c12-7-1-2-9-8(5-7)10(17,6-16)11(13,14)3-4-15-9/h1-2,5,15-17H,3-4,6H2/t10-/m0/s1
InChIKeyYTYXTQQBIHUJRS-JTQLQIEISA-N
MW263.67 g/mol
LogP1.97
Rot. Bonds1

About (5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol

(5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol (PubChem CID 137373513) has the molecular formula C11H12ClF2NO2 and a molecular weight of 263.67 g/mol. Its IUPAC name is (5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol.

Molecular Properties

Compound Name(5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
PubChem CID137373513
Molecular FormulaC11H12ClF2NO2
Molecular Weight263.67 g/mol
Exact Mass263.05
IUPAC Name(5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
SMILESOC[C@]1(O)c2cc(Cl)ccc2NCCC1(F)F
InChIInChI=1S/C11H12ClF2NO2/c12-7-1-2-9-8(5-7)10(17,6-16)11(13,14)3-4-15-9/h1-2,5,15-17H,3-4,6H2/t10-/m0/s1
InChIKeyYTYXTQQBIHUJRS-JTQLQIEISA-N
XLogP1.97
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol?
The IUPAC name of (5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol (CID 137373513) is (5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol.
What is the SMILES notation for (5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol?
The canonical SMILES for (5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol is OC[C@]1(O)c2cc(Cl)ccc2NCCC1(F)F.
What is the InChIKey of (5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol?
The InChIKey is YTYXTQQBIHUJRS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12ClF2NO2/c12-7-1-2-9-8(5-7)10(17,6-16)11(13,14)3-4-15-9/h1-2,5,15-17H,3-4,6H2/t10-/m0/s1.
What are the key properties of (5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol?
(5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol has a molecular weight of 263.67 g/mol, XLogP of 1.97, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol is sourced from PubChem (CID 137373513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).