3H-3-benzazepine;2,2,2-trifluoroacetic acid

C12H10F3NO2 — CID 66706879

IUPAC3H-3-benzazepine;2,2,2-trifluoroacetic acid
SMILESC1=Cc2ccccc2C=CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H9N.C2HF3O2/c1-2-4-10-6-8-11-7-5-9(10)3-1;3-2(4,5)1(6)7/h1-8,11H;(H,6,7)
InChIKeyTUQPHCSLYDGPME-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.86
Rot. Bonds

About 3H-3-benzazepine;2,2,2-trifluoroacetic acid

3H-3-benzazepine;2,2,2-trifluoroacetic acid (PubChem CID 66706879) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3H-3-benzazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3H-3-benzazepine;2,2,2-trifluoroacetic acid
PubChem CID66706879
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name3H-3-benzazepine;2,2,2-trifluoroacetic acid
SMILESC1=Cc2ccccc2C=CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H9N.C2HF3O2/c1-2-4-10-6-8-11-7-5-9(10)3-1;3-2(4,5)1(6)7/h1-8,11H;(H,6,7)
InChIKeyTUQPHCSLYDGPME-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3H-3-benzazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3H-3-benzazepine;2,2,2-trifluoroacetic acid (CID 66706879) is 3H-3-benzazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3H-3-benzazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3H-3-benzazepine;2,2,2-trifluoroacetic acid is C1=Cc2ccccc2C=CN1.O=C(O)C(F)(F)F.
What is the InChIKey of 3H-3-benzazepine;2,2,2-trifluoroacetic acid?
The InChIKey is TUQPHCSLYDGPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C2HF3O2/c1-2-4-10-6-8-11-7-5-9(10)3-1;3-2(4,5)1(6)7/h1-8,11H;(H,6,7).
What are the key properties of 3H-3-benzazepine;2,2,2-trifluoroacetic acid?
3H-3-benzazepine;2,2,2-trifluoroacetic acid has a molecular weight of 257.21 g/mol, XLogP of 2.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-3-benzazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66706879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).