1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid

C13H12F3NO4 — CID 154457534

IUPAC1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)OC(F)(F)F)c2ccccc2C1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)21-12(20)17-6-5-9(11(18)19)7-8-3-1-2-4-10(8)17/h1-4,9H,5-7H2,(H,18,19)
InChIKeyFDCMIEISJWSCSZ-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.80
Rot. Bonds1

About 1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid

1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid (PubChem CID 154457534) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
PubChem CID154457534
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)OC(F)(F)F)c2ccccc2C1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)21-12(20)17-6-5-9(11(18)19)7-8-3-1-2-4-10(8)17/h1-4,9H,5-7H2,(H,18,19)
InChIKeyFDCMIEISJWSCSZ-UHFFFAOYSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903040
1-butanoyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902190
1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902983
1-(piperidine-4-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106901905
1-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-4-carboxylic acid
CID 28513192
1-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126662522
disodium;2,3-dihydro-1H-indene-2-carboxylic acid;hydride
CID 173251406
1-(3-propoxypropanoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902474
1-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902409
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
1-(2,2-dimethylpropylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902849
1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
CID 82625256

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid?
The IUPAC name of 1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid (CID 154457534) is 1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid is O=C(O)C1CCN(C(=O)OC(F)(F)F)c2ccccc2C1.
What is the InChIKey of 1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid?
The InChIKey is FDCMIEISJWSCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c14-13(15,16)21-12(20)17-6-5-9(11(18)19)7-8-3-1-2-4-10(8)17/h1-4,9H,5-7H2,(H,18,19).
What are the key properties of 1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid?
1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 154457534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).