(5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid

C20H20F5NO2 — CID 69247755

IUPAC(5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CNCCc2ccc(Cc3c(F)cccc3F)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F2N.C2HF3O2/c1-12-11-21-8-7-14-6-5-13(9-15(12)14)10-16-17(19)3-2-4-18(16)20;3-2(4,5)1(6)7/h2-6,9,12,21H,7-8,10-11H2,1H3;(H,6,7)/t12-;/m1./s1
InChIKeyROCPEAPTCGBULL-UTONKHPSSA-N
MW401.38 g/mol
LogP4.44
Rot. Bonds2

About (5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid

(5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid (PubChem CID 69247755) has the molecular formula C20H20F5NO2 and a molecular weight of 401.38 g/mol. Its IUPAC name is (5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid
PubChem CID69247755
Molecular FormulaC20H20F5NO2
Molecular Weight401.38 g/mol
Exact Mass401.14
IUPAC Name(5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CNCCc2ccc(Cc3c(F)cccc3F)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F2N.C2HF3O2/c1-12-11-21-8-7-14-6-5-13(9-15(12)14)10-16-17(19)3-2-4-18(16)20;3-2(4,5)1(6)7/h2-6,9,12,21H,7-8,10-11H2,1H3;(H,6,7)/t12-;/m1./s1
InChIKeyROCPEAPTCGBULL-UTONKHPSSA-N
XLogP4.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid (CID 69247755) is (5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid is C[C@@H]1CNCCc2ccc(Cc3c(F)cccc3F)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid?
The InChIKey is ROCPEAPTCGBULL-UTONKHPSSA-N. The full InChI is InChI=1S/C18H19F2N.C2HF3O2/c1-12-11-21-8-7-14-6-5-13(9-15(12)14)10-16-17(19)3-2-4-18(16)20;3-2(4,5)1(6)7/h2-6,9,12,21H,7-8,10-11H2,1H3;(H,6,7)/t12-;/m1./s1.
What are the key properties of (5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid?
(5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid has a molecular weight of 401.38 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(2,6-difluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69247755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).