N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C19H20F4N2 — CID 66706931

IUPACN-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(Nc1c(C(F)(F)F)ccc2c1CCNCC2)c1ccc(F)cc1
InChIInChI=1S/C19H20F4N2/c1-12(13-2-5-15(20)6-3-13)25-18-16-9-11-24-10-8-14(16)4-7-17(18)19(21,22)23/h2-7,12,24-25H,8-11H2,1H3
InChIKeyRQUAOPGNJKWUQI-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.71
Rot. Bonds3

About N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66706931) has the molecular formula C19H20F4N2 and a molecular weight of 352.38 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66706931
Molecular FormulaC19H20F4N2
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(Nc1c(C(F)(F)F)ccc2c1CCNCC2)c1ccc(F)cc1
InChIInChI=1S/C19H20F4N2/c1-12(13-2-5-15(20)6-3-13)25-18-16-9-11-24-10-8-14(16)4-7-17(18)19(21,22)23/h2-7,12,24-25H,8-11H2,1H3
InChIKeyRQUAOPGNJKWUQI-UHFFFAOYSA-N
XLogP4.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66706931) is N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CC(Nc1c(C(F)(F)F)ccc2c1CCNCC2)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is RQUAOPGNJKWUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2/c1-12(13-2-5-15(20)6-3-13)25-18-16-9-11-24-10-8-14(16)4-7-17(18)19(21,22)23/h2-7,12,24-25H,8-11H2,1H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 352.38 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66706931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).