(2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol

C12H8ClF6NO — CID 154522212

IUPAC(2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol
SMILESO[C@@]1(C(F)(F)F)N=C(c2ccc(Cl)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H8ClF6NO/c13-7-3-1-6(2-4-7)8-5-9(11(14,15)16)10(21,20-8)12(17,18)19/h1-4,9,21H,5H2/t9-,10+/m1/s1
InChIKeyJKGVJPFPBXBYJO-ZJUUUORDSA-N
MW331.64 g/mol
LogP3.96
Rot. Bonds1

About (2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol

(2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol (PubChem CID 154522212) has the molecular formula C12H8ClF6NO and a molecular weight of 331.64 g/mol. Its IUPAC name is (2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol.

Molecular Properties

Compound Name(2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol
PubChem CID154522212
Molecular FormulaC12H8ClF6NO
Molecular Weight331.64 g/mol
Exact Mass331.02
IUPAC Name(2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol
SMILESO[C@@]1(C(F)(F)F)N=C(c2ccc(Cl)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H8ClF6NO/c13-7-3-1-6(2-4-7)8-5-9(11(14,15)16)10(21,20-8)12(17,18)19/h1-4,9,21H,5H2/t9-,10+/m1/s1
InChIKeyJKGVJPFPBXBYJO-ZJUUUORDSA-N
XLogP3.96
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Butyrophenone, 3'-chloro-3-hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)-, oxime
CID 5468110
3-(4-Chloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-5-ol
CID 2881161
(4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol
CID 5351423
4-(3-Chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol
CID 57995
(2S,3S)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-2,4-dihydropyrrol-3-ol
CID 18648354
(2R,3S)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-2,4-dihydropyrrol-3-ol
CID 18648355
(2R,3S)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol
CID 18648356
5-(2-Chlorophenyl)-2,3-bis(trifluoromethyl)-2,4-dihydropyrrol-3-ol
CID 19103182
5-(4-chlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 71607948
(2S,3R)-4-(4-chlorophenyl)-2,3,5-tris(trifluoromethyl)-3,4-dihydropyrrol-2-ol
CID 88366809
3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155412811
3-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155744116

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol?
The IUPAC name of (2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol (CID 154522212) is (2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol.
What is the SMILES notation for (2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol?
The canonical SMILES for (2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol is O[C@@]1(C(F)(F)F)N=C(c2ccc(Cl)cc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol?
The InChIKey is JKGVJPFPBXBYJO-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H8ClF6NO/c13-7-3-1-6(2-4-7)8-5-9(11(14,15)16)10(21,20-8)12(17,18)19/h1-4,9,21H,5H2/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol?
(2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol has a molecular weight of 331.64 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol is sourced from PubChem (CID 154522212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).