1H-1-benzazepine;2,2,2-trifluoroacetic acid

C12H10F3NO2 — CID 18697798

IUPAC1H-1-benzazepine;2,2,2-trifluoroacetic acid
SMILESC1=CNc2ccccc2C=C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H9N.C2HF3O2/c1-2-7-10-9(5-1)6-3-4-8-11-10;3-2(4,5)1(6)7/h1-8,11H;(H,6,7)
InChIKeyMJOKSGPFJBVTSF-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.27
Rot. Bonds

About 1H-1-benzazepine;2,2,2-trifluoroacetic acid

1H-1-benzazepine;2,2,2-trifluoroacetic acid (PubChem CID 18697798) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 1H-1-benzazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-1-benzazepine;2,2,2-trifluoroacetic acid
PubChem CID18697798
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name1H-1-benzazepine;2,2,2-trifluoroacetic acid
SMILESC1=CNc2ccccc2C=C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H9N.C2HF3O2/c1-2-7-10-9(5-1)6-3-4-8-11-10;3-2(4,5)1(6)7/h1-8,11H;(H,6,7)
InChIKeyMJOKSGPFJBVTSF-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-Methylphenyl)amino]acetic acid
CID 242236
Methyl 2-[3-(trifluoromethyl)anilino]acetate
CID 251270
3-[(2-Methylphenyl)amino]propanoic acid
CID 2435377
N-Methylanilinium trifluoroacetate
CID 2724109
2-Trifluoromethyl-N-methylaniline
CID 2760894
2'-(Trifluoromethyl)maleanilic acid
CID 699574
2-{[3-(Trifluoromethyl)phenyl]amino}acetic acid
CID 247830
3-p-Tolylamino-propionic acid
CID 2384526
N-methylaniline 2,2,2-trifluoroacetate
CID 11806238
3-({[2-(Trifluoromethyl)anilino]carbothioyl}amino)propanoic acid
CID 2730331
1H-1-Benzazepine
CID 15559658
(Ethylamino)benzotrifluoride
CID 17901963

Frequently Asked Questions

What is the IUPAC name of 1H-1-benzazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-1-benzazepine;2,2,2-trifluoroacetic acid (CID 18697798) is 1H-1-benzazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-1-benzazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-1-benzazepine;2,2,2-trifluoroacetic acid is C1=CNc2ccccc2C=C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1H-1-benzazepine;2,2,2-trifluoroacetic acid?
The InChIKey is MJOKSGPFJBVTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C2HF3O2/c1-2-7-10-9(5-1)6-3-4-8-11-10;3-2(4,5)1(6)7/h1-8,11H;(H,6,7).
What are the key properties of 1H-1-benzazepine;2,2,2-trifluoroacetic acid?
1H-1-benzazepine;2,2,2-trifluoroacetic acid has a molecular weight of 257.21 g/mol, XLogP of 3.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1-benzazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18697798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).