N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C20H21F3N2 — CID 19771572

IUPACN-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFC(F)(F)c1ccccc1-c1cccc(CNC2=NCCCCC2)c1
InChIInChI=1S/C20H21F3N2/c21-20(22,23)18-10-4-3-9-17(18)16-8-6-7-15(13-16)14-25-19-11-2-1-5-12-24-19/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,24,25)
InChIKeyCGKFTIGNMMXIMK-UHFFFAOYSA-N
MW346.40 g/mol
LogP5.43
Rot. Bonds3

About N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 19771572) has the molecular formula C20H21F3N2 and a molecular weight of 346.40 g/mol. Its IUPAC name is N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID19771572
Molecular FormulaC20H21F3N2
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC NameN-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFC(F)(F)c1ccccc1-c1cccc(CNC2=NCCCCC2)c1
InChIInChI=1S/C20H21F3N2/c21-20(22,23)18-10-4-3-9-17(18)16-8-6-7-15(13-16)14-25-19-11-2-1-5-12-24-19/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,24,25)
InChIKeyCGKFTIGNMMXIMK-UHFFFAOYSA-N
XLogP5.43
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.40
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 19771572) is N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is FC(F)(F)c1ccccc1-c1cccc(CNC2=NCCCCC2)c1.
What is the InChIKey of N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is CGKFTIGNMMXIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2/c21-20(22,23)18-10-4-3-9-17(18)16-8-6-7-15(13-16)14-25-19-11-2-1-5-12-24-19/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,24,25).
What are the key properties of N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 346.40 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 19771572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).