1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

C14H13F6NO2 — CID 138619218

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCCc2ccccc2C1
InChIInChI=1S/C14H13F6NO2/c15-13(16,17)11(14(18,19)20)23-12(22)21-7-3-6-9-4-1-2-5-10(9)8-21/h1-2,4-5,11H,3,6-8H2
InChIKeyLBAQRUZWGHHEQO-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.06
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 138619218) has the molecular formula C14H13F6NO2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
PubChem CID138619218
Molecular FormulaC14H13F6NO2
Molecular Weight341.25 g/mol
Exact Mass341.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCCc2ccccc2C1
InChIInChI=1S/C14H13F6NO2/c15-13(16,17)11(14(18,19)20)23-12(22)21-7-3-6-9-4-1-2-5-10(9)8-21/h1-2,4-5,11H,3,6-8H2
InChIKeyLBAQRUZWGHHEQO-UHFFFAOYSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 138619218) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCCc2ccccc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The InChIKey is LBAQRUZWGHHEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO2/c15-13(16,17)11(14(18,19)20)23-12(22)21-7-3-6-9-4-1-2-5-10(9)8-21/h1-2,4-5,11H,3,6-8H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 341.25 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 138619218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).