(2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile

C19H12Br2F3NO2 — CID 102170012

IUPAC(2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
SMILESN#CC1=C(c2ccc(Br)cc2)O[C@](O)(C(F)(F)F)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H12Br2F3NO2/c20-13-5-1-11(2-6-13)15-9-18(26,19(22,23)24)27-17(16(15)10-25)12-3-7-14(21)8-4-12/h1-8,15,26H,9H2/t15-,18+/m1/s1
InChIKeyFZMGGMPBNPBCRK-QAPCUYQASA-N
MW503.11 g/mol
LogP5.90
Rot. Bonds2

About (2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile

(2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile (PubChem CID 102170012) has the molecular formula C19H12Br2F3NO2 and a molecular weight of 503.11 g/mol. Its IUPAC name is (2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
PubChem CID102170012
Molecular FormulaC19H12Br2F3NO2
Molecular Weight503.11 g/mol
Exact Mass500.92
IUPAC Name(2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
SMILESN#CC1=C(c2ccc(Br)cc2)O[C@](O)(C(F)(F)F)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H12Br2F3NO2/c20-13-5-1-11(2-6-13)15-9-18(26,19(22,23)24)27-17(16(15)10-25)12-3-7-14(21)8-4-12/h1-8,15,26H,9H2/t15-,18+/m1/s1
InChIKeyFZMGGMPBNPBCRK-QAPCUYQASA-N
XLogP5.90
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.11
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
The IUPAC name of (2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile (CID 102170012) is (2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile.
What is the SMILES notation for (2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
The canonical SMILES for (2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile is N#CC1=C(c2ccc(Br)cc2)O[C@](O)(C(F)(F)F)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
The InChIKey is FZMGGMPBNPBCRK-QAPCUYQASA-N. The full InChI is InChI=1S/C19H12Br2F3NO2/c20-13-5-1-11(2-6-13)15-9-18(26,19(22,23)24)27-17(16(15)10-25)12-3-7-14(21)8-4-12/h1-8,15,26H,9H2/t15-,18+/m1/s1.
What are the key properties of (2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
(2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile has a molecular weight of 503.11 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile is sourced from PubChem (CID 102170012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).