(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C10H11Cl2NO — CID 51675407

IUPAC(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESN[C@H]1CCCOc2c1ccc(Cl)c2Cl
InChIInChI=1S/C10H11Cl2NO/c11-7-4-3-6-8(13)2-1-5-14-10(6)9(7)12/h3-4,8H,1-2,5,13H2/t8-/m0/s1
InChIKeyOKOKIKPWTOMPEX-QMMMGPOBSA-N
MW232.11 g/mol
LogP3.17
Rot. Bonds

About (5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 51675407) has the molecular formula C10H11Cl2NO and a molecular weight of 232.11 g/mol. Its IUPAC name is (5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID51675407
Molecular FormulaC10H11Cl2NO
Molecular Weight232.11 g/mol
Exact Mass231.02
IUPAC Name(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESN[C@H]1CCCOc2c1ccc(Cl)c2Cl
InChIInChI=1S/C10H11Cl2NO/c11-7-4-3-6-8(13)2-1-5-14-10(6)9(7)12/h3-4,8H,1-2,5,13H2/t8-/m0/s1
InChIKeyOKOKIKPWTOMPEX-QMMMGPOBSA-N
XLogP3.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 51675407) is (5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is N[C@H]1CCCOc2c1ccc(Cl)c2Cl.
What is the InChIKey of (5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is OKOKIKPWTOMPEX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11Cl2NO/c11-7-4-3-6-8(13)2-1-5-14-10(6)9(7)12/h3-4,8H,1-2,5,13H2/t8-/m0/s1.
What are the key properties of (5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 232.11 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 51675407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).