1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one

C18H22F2N2O2S — CID 178178288

IUPAC1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one
SMILESCN.Fc1cc(F)cc(Oc2ccccc2)c1.O=C1CSCCCN1
InChIInChI=1S/C12H8F2O.C5H9NOS.CH5N/c13-9-6-10(14)8-12(7-9)15-11-4-2-1-3-5-11;7-5-4-8-3-1-2-6-5;1-2/h1-8H;1-4H2,(H,6,7);2H2,1H3
InChIKeyNNYOPDOPOXQWLM-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.57
Rot. Bonds2

About 1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one

1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one (PubChem CID 178178288) has the molecular formula C18H22F2N2O2S and a molecular weight of 368.45 g/mol. Its IUPAC name is 1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one.

Molecular Properties

Compound Name1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one
PubChem CID178178288
Molecular FormulaC18H22F2N2O2S
Molecular Weight368.45 g/mol
Exact Mass368.14
IUPAC Name1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one
SMILESCN.Fc1cc(F)cc(Oc2ccccc2)c1.O=C1CSCCCN1
InChIInChI=1S/C12H8F2O.C5H9NOS.CH5N/c13-9-6-10(14)8-12(7-9)15-11-4-2-1-3-5-11;7-5-4-8-3-1-2-6-5;1-2/h1-8H;1-4H2,(H,6,7);2H2,1H3
InChIKeyNNYOPDOPOXQWLM-UHFFFAOYSA-N
XLogP3.57
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one?
The IUPAC name of 1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one (CID 178178288) is 1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one.
What is the SMILES notation for 1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one?
The canonical SMILES for 1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one is CN.Fc1cc(F)cc(Oc2ccccc2)c1.O=C1CSCCCN1.
What is the InChIKey of 1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one?
The InChIKey is NNYOPDOPOXQWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2O.C5H9NOS.CH5N/c13-9-6-10(14)8-12(7-9)15-11-4-2-1-3-5-11;7-5-4-8-3-1-2-6-5;1-2/h1-8H;1-4H2,(H,6,7);2H2,1H3.
What are the key properties of 1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one?
1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one has a molecular weight of 368.45 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-phenoxybenzene;methanamine;1,4-thiazepan-3-one is sourced from PubChem (CID 178178288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).