N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide

C13H15F3N2O — CID 115616978

IUPACN-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
SMILESO=C(NCC(F)(F)F)N1CCCc2ccccc2C1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)9-17-12(19)18-7-3-6-10-4-1-2-5-11(10)8-18/h1-2,4-5H,3,6-9H2,(H,17,19)
InChIKeyQWKGPZAGXJQOAF-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.71
Rot. Bonds1

About N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide

N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide (PubChem CID 115616978) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
PubChem CID115616978
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC NameN-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
SMILESO=C(NCC(F)(F)F)N1CCCc2ccccc2C1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)9-17-12(19)18-7-3-6-10-4-1-2-5-11(10)8-18/h1-2,4-5H,3,6-9H2,(H,17,19)
InChIKeyQWKGPZAGXJQOAF-UHFFFAOYSA-N
XLogP2.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid
CID 79463216
2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63153884
N-[(5-chlorofuran-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 166191822
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 78891585
2-(2-aminophenyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63154719
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid
CID 107566939
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
CID 63153399
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113214312

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide (CID 115616978) is N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide is O=C(NCC(F)(F)F)N1CCCc2ccccc2C1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
The InChIKey is QWKGPZAGXJQOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)9-17-12(19)18-7-3-6-10-4-1-2-5-11(10)8-18/h1-2,4-5H,3,6-9H2,(H,17,19).
What are the key properties of N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide has a molecular weight of 272.27 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide is sourced from PubChem (CID 115616978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).