(1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol

C25H28FNO — CID 53343017

IUPAC(1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol
SMILESCC(C)(F)[C@H](O)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H28FNO/c1-25(2,26)24(28)23(22-16-10-5-11-17-22)27(18-20-12-6-3-7-13-20)19-21-14-8-4-9-15-21/h3-17,23-24,28H,18-19H2,1-2H3/t23-,24+/m0/s1
InChIKeyOTBSYWJIQBTASH-BJKOFHAPSA-N
MW377.50 g/mol
LogP5.54
Rot. Bonds8

About (1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol

(1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol (PubChem CID 53343017) has the molecular formula C25H28FNO and a molecular weight of 377.50 g/mol. Its IUPAC name is (1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol
PubChem CID53343017
Molecular FormulaC25H28FNO
Molecular Weight377.50 g/mol
Exact Mass377.22
IUPAC Name(1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol
SMILESCC(C)(F)[C@H](O)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H28FNO/c1-25(2,26)24(28)23(22-16-10-5-11-17-22)27(18-20-12-6-3-7-13-20)19-21-14-8-4-9-15-21/h3-17,23-24,28H,18-19H2,1-2H3/t23-,24+/m0/s1
InChIKeyOTBSYWJIQBTASH-BJKOFHAPSA-N
XLogP5.54
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol?
The IUPAC name of (1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol (CID 53343017) is (1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol is CC(C)(F)[C@H](O)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol?
The InChIKey is OTBSYWJIQBTASH-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H28FNO/c1-25(2,26)24(28)23(22-16-10-5-11-17-22)27(18-20-12-6-3-7-13-20)19-21-14-8-4-9-15-21/h3-17,23-24,28H,18-19H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of (1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol?
(1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol has a molecular weight of 377.50 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(dibenzylamino)-3-fluoro-3-methyl-1-phenylbutan-2-ol is sourced from PubChem (CID 53343017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).