(3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one

C18H18F3NO — CID 86709201

IUPAC(3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one
SMILESC[C@H](C(=O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H18F3NO/c1-14(17(23)18(19,20)21)22(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3/t14-/m1/s1
InChIKeyUINICFNJBGQAAF-CQSZACIVSA-N
MW321.34 g/mol
LogP4.21
Rot. Bonds6

About (3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one

(3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one (PubChem CID 86709201) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is (3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name(3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one
PubChem CID86709201
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name(3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one
SMILESC[C@H](C(=O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H18F3NO/c1-14(17(23)18(19,20)21)22(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3/t14-/m1/s1
InChIKeyUINICFNJBGQAAF-CQSZACIVSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one?
The IUPAC name of (3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one (CID 86709201) is (3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for (3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one?
The canonical SMILES for (3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one is C[C@H](C(=O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one?
The InChIKey is UINICFNJBGQAAF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18F3NO/c1-14(17(23)18(19,20)21)22(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one?
(3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one has a molecular weight of 321.34 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(dibenzylamino)-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 86709201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).