(5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid

C20H21F4NO2 — CID 69249287

IUPAC(5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CNCCc2ccc(Cc3ccc(F)cc3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN.C2HF3O2/c1-13-12-20-9-8-16-5-2-15(11-18(13)16)10-14-3-6-17(19)7-4-14;3-2(4,5)1(6)7/h2-7,11,13,20H,8-10,12H2,1H3;(H,6,7)/t13-;/m1./s1
InChIKeyFELBMUFJXOCJSW-BTQNPOSSSA-N
MW383.39 g/mol
LogP4.30
Rot. Bonds2

About (5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid

(5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid (PubChem CID 69249287) has the molecular formula C20H21F4NO2 and a molecular weight of 383.39 g/mol. Its IUPAC name is (5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid
PubChem CID69249287
Molecular FormulaC20H21F4NO2
Molecular Weight383.39 g/mol
Exact Mass383.15
IUPAC Name(5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CNCCc2ccc(Cc3ccc(F)cc3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN.C2HF3O2/c1-13-12-20-9-8-16-5-2-15(11-18(13)16)10-14-3-6-17(19)7-4-14;3-2(4,5)1(6)7/h2-7,11,13,20H,8-10,12H2,1H3;(H,6,7)/t13-;/m1./s1
InChIKeyFELBMUFJXOCJSW-BTQNPOSSSA-N
XLogP4.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid (CID 69249287) is (5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid is C[C@@H]1CNCCc2ccc(Cc3ccc(F)cc3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid?
The InChIKey is FELBMUFJXOCJSW-BTQNPOSSSA-N. The full InChI is InChI=1S/C18H20FN.C2HF3O2/c1-13-12-20-9-8-16-5-2-15(11-18(13)16)10-14-3-6-17(19)7-4-14;3-2(4,5)1(6)7/h2-7,11,13,20H,8-10,12H2,1H3;(H,6,7)/t13-;/m1./s1.
What are the key properties of (5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid?
(5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid has a molecular weight of 383.39 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69249287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).