1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid

C19H18F3NO2 — CID 142990229

IUPAC1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid
SMILESO=C(O)C1CCc2cc(C(F)(F)F)ccc2N(Cc2ccccc2)C1
InChIInChI=1S/C19H18F3NO2/c20-19(21,22)16-8-9-17-14(10-16)6-7-15(18(24)25)12-23(17)11-13-4-2-1-3-5-13/h1-5,8-10,15H,6-7,11-12H2,(H,24,25)
InChIKeyNSYUKVYPWOKCKZ-UHFFFAOYSA-N
MW349.35 g/mol
LogP4.36
Rot. Bonds3

About 1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid

1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid (PubChem CID 142990229) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid
PubChem CID142990229
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid
SMILESO=C(O)C1CCc2cc(C(F)(F)F)ccc2N(Cc2ccccc2)C1
InChIInChI=1S/C19H18F3NO2/c20-19(21,22)16-8-9-17-14(10-16)6-7-15(18(24)25)12-23(17)11-13-4-2-1-3-5-13/h1-5,8-10,15H,6-7,11-12H2,(H,24,25)
InChIKeyNSYUKVYPWOKCKZ-UHFFFAOYSA-N
XLogP4.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid?
The IUPAC name of 1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid (CID 142990229) is 1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid is O=C(O)C1CCc2cc(C(F)(F)F)ccc2N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid?
The InChIKey is NSYUKVYPWOKCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2/c20-19(21,22)16-8-9-17-14(10-16)6-7-15(18(24)25)12-23(17)11-13-4-2-1-3-5-13/h1-5,8-10,15H,6-7,11-12H2,(H,24,25).
What are the key properties of 1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid?
1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid has a molecular weight of 349.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid is sourced from PubChem (CID 142990229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).