(2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine

C18H17Cl2FO — CID 58755015

IUPAC(2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine
SMILESCC[C@H]1CCCc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C18H17Cl2FO/c1-2-13-6-3-5-11-9-12(21)10-14(18(11)22-13)17-15(19)7-4-8-16(17)20/h4,7-10,13H,2-3,5-6H2,1H3/t13-/m0/s1
InChIKeyUPRZNUCMVGAFCD-ZDUSSCGKSA-N
MW339.24 g/mol
LogP6.29
Rot. Bonds2

About (2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine

(2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine (PubChem CID 58755015) has the molecular formula C18H17Cl2FO and a molecular weight of 339.24 g/mol. Its IUPAC name is (2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine.

Molecular Properties

Compound Name(2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine
PubChem CID58755015
Molecular FormulaC18H17Cl2FO
Molecular Weight339.24 g/mol
Exact Mass338.06
IUPAC Name(2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine
SMILESCC[C@H]1CCCc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C18H17Cl2FO/c1-2-13-6-3-5-11-9-12(21)10-14(18(11)22-13)17-15(19)7-4-8-16(17)20/h4,7-10,13H,2-3,5-6H2,1H3/t13-/m0/s1
InChIKeyUPRZNUCMVGAFCD-ZDUSSCGKSA-N
XLogP6.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.24
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine?
The IUPAC name of (2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine (CID 58755015) is (2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine.
What is the SMILES notation for (2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine?
The canonical SMILES for (2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine is CC[C@H]1CCCc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of (2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine?
The InChIKey is UPRZNUCMVGAFCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17Cl2FO/c1-2-13-6-3-5-11-9-12(21)10-14(18(11)22-13)17-15(19)7-4-8-16(17)20/h4,7-10,13H,2-3,5-6H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine?
(2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine has a molecular weight of 339.24 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine is sourced from PubChem (CID 58755015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).