(S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine

C24H23F3N2 — CID 10194236

IUPAC(S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine
SMILESN[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23F3N2/c25-24(26,27)20-13-7-12-19(16-20)22(28)21-14-15-29(21)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21-23H,14-15,28H2/t21-,22-/m0/s1
InChIKeyGAEAFMJGLPCGOT-VXKWHMMOSA-N
MW396.46 g/mol
LogP5.57
Rot. Bonds5

About (S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine

(S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 10194236) has the molecular formula C24H23F3N2 and a molecular weight of 396.46 g/mol. Its IUPAC name is (S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name(S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID10194236
Molecular FormulaC24H23F3N2
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name(S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine
SMILESN[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23F3N2/c25-24(26,27)20-13-7-12-19(16-20)22(28)21-14-15-29(21)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21-23H,14-15,28H2/t21-,22-/m0/s1
InChIKeyGAEAFMJGLPCGOT-VXKWHMMOSA-N
XLogP5.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of (S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine (CID 10194236) is (S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for (S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for (S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine is N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is GAEAFMJGLPCGOT-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H23F3N2/c25-24(26,27)20-13-7-12-19(16-20)22(28)21-14-15-29(21)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21-23H,14-15,28H2/t21-,22-/m0/s1.
What are the key properties of (S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine?
(S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 396.46 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2S)-1-benzhydrylazetidin-2-yl]-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 10194236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).