1H-3-benzazepine;2,2,2-trifluoroacetic acid

C12H10F3NO2 — CID 69448357

IUPAC1H-3-benzazepine;2,2,2-trifluoroacetic acid
SMILESC1=Cc2ccccc2CC=N1.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/h1-5,7-8H,6H2;(H,6,7)
InChIKeyPIVRRQBMBTYBMR-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.92
Rot. Bonds

About 1H-3-benzazepine;2,2,2-trifluoroacetic acid

1H-3-benzazepine;2,2,2-trifluoroacetic acid (PubChem CID 69448357) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 1H-3-benzazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-3-benzazepine;2,2,2-trifluoroacetic acid
PubChem CID69448357
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name1H-3-benzazepine;2,2,2-trifluoroacetic acid
SMILESC1=Cc2ccccc2CC=N1.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/h1-5,7-8H,6H2;(H,6,7)
InChIKeyPIVRRQBMBTYBMR-UHFFFAOYSA-N
XLogP2.92
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3H-3-benzazepine;2,2,2-trifluoroacetic acid
CID 66706879
[2-(Trifluoromethyl)phenyl]methylidenecarbamic acid
CID 68646475
2-[[2-(Trifluoromethyl)phenyl]methylideneamino]acetic acid
CID 154015748
2-[[2-(Difluoromethyl)phenyl]methylideneamino]acetic acid
CID 154015750
3,4-dihydro-2H-pyrrole;toluene;2,2,2-trifluoroacetic acid
CID 161235286
3,4-Dihydroisoquinoline;2,2,2-trifluoroacetic acid
CID 71331482
2-[[2-(Trifluoromethyl)phenyl]methylideneamino]acetate
CID 154015747
2-[[2-(Difluoromethyl)phenyl]methylideneamino]acetate
CID 154015749
5-Oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid
CID 171924276
2-(2-Phenylethylideneamino)acetic acid
CID 54218852
1H-3-benzazepine;butanedioic acid
CID 66706572
1H-3-benzazepine;hydrate
CID 117843949

Frequently Asked Questions

What is the IUPAC name of 1H-3-benzazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-3-benzazepine;2,2,2-trifluoroacetic acid (CID 69448357) is 1H-3-benzazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-3-benzazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-3-benzazepine;2,2,2-trifluoroacetic acid is C1=Cc2ccccc2CC=N1.O=C(O)C(F)(F)F.
What is the InChIKey of 1H-3-benzazepine;2,2,2-trifluoroacetic acid?
The InChIKey is PIVRRQBMBTYBMR-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/h1-5,7-8H,6H2;(H,6,7).
What are the key properties of 1H-3-benzazepine;2,2,2-trifluoroacetic acid?
1H-3-benzazepine;2,2,2-trifluoroacetic acid has a molecular weight of 257.21 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-3-benzazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69448357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).