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

C13H14F3NO2 — CID 82625986

IUPAC1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid
SMILESCN1CCCC(C(=O)O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H14F3NO2/c1-17-6-2-3-9(12(18)19)10-7-8(13(14,15)16)4-5-11(10)17/h4-5,7,9H,2-3,6H2,1H3,(H,18,19)
InChIKeyLYJWVBUZHQGGRM-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.10
Rot. Bonds1

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

1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid (PubChem CID 82625986) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid
PubChem CID82625986
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid
SMILESCN1CCCC(C(=O)O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H14F3NO2/c1-17-6-2-3-9(12(18)19)10-7-8(13(14,15)16)4-5-11(10)17/h4-5,7,9H,2-3,6H2,1H3,(H,18,19)
InChIKeyLYJWVBUZHQGGRM-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 63514146
4-amino-1-methyl-6-(trifluoromethyl)-2,3-dihydroquinoline-4-carboxylic acid
CID 82626109
1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 16784735
2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72699038
4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 22735297
CID 149240889
CID 149240889
4-(propylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 22735345
[2-cyclopropyl-4-(trifluoromethyl)phenyl]boronic acid
CID 66520859
(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133279907
[1-methyl-6-(trifluoromethyl)spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-4-yl]methanamine
CID 82625624
1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 176997633
(4R)-1-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-ol
CID 6926181

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid?
The IUPAC name of 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid (CID 82625986) is 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid.
What is the SMILES notation for 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid?
The canonical SMILES for 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid is CN1CCCC(C(=O)O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid?
The InChIKey is LYJWVBUZHQGGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-17-6-2-3-9(12(18)19)10-7-8(13(14,15)16)4-5-11(10)17/h4-5,7,9H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid?
1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid is sourced from PubChem (CID 82625986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).