3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine

C16H21F3N2 — CID 103313957

IUPAC3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESFC(F)(F)C1CCCN(C2CCc3ccccc3NC2)C1
InChIInChI=1S/C16H21F3N2/c17-16(18,19)13-5-3-9-21(11-13)14-8-7-12-4-1-2-6-15(12)20-10-14/h1-2,4,6,13-14,20H,3,5,7-11H2
InChIKeyGJKPDBPAGHGPOO-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.69
Rot. Bonds1

About 3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine

3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103313957) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103313957
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESFC(F)(F)C1CCCN(C2CCc3ccccc3NC2)C1
InChIInChI=1S/C16H21F3N2/c17-16(18,19)13-5-3-9-21(11-13)14-8-7-12-4-1-2-6-15(12)20-10-14/h1-2,4,6,13-14,20H,3,5,7-11H2
InChIKeyGJKPDBPAGHGPOO-UHFFFAOYSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103313979
3-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 84717070
3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314241
3-[3-(trifluoromethyl)piperidin-1-yl]cyclobutan-1-amine
CID 80561868
(3R)-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 125481085
1-[3-(trifluoromethyl)piperidin-1-yl]-2,3-dihydro-1H-inden-5-amine
CID 79741185
3,3-dimethyl-4-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)morpholine
CID 103314104
3-(benzimidazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314238
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314422
2,3-dihydro-1H-indol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride
CID 120617475
4-(1,2,3,4-tetrahydroquinolin-3-yl)-1,4-oxazepane
CID 62973234
[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]methanamine
CID 126427460

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103313957) is 3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine is FC(F)(F)C1CCCN(C2CCc3ccccc3NC2)C1.
What is the InChIKey of 3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is GJKPDBPAGHGPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c17-16(18,19)13-5-3-9-21(11-13)14-8-7-12-4-1-2-6-15(12)20-10-14/h1-2,4,6,13-14,20H,3,5,7-11H2.
What are the key properties of 3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 298.35 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103313957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).