(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol

C19H20ClF3O4 — CID 89407084

IUPAC(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol
SMILESO[C@H](CCl)COc1ccc(C(F)(F)c2ccc(OC[C@@H](O)CF)cc2)cc1
InChIInChI=1S/C19H20ClF3O4/c20-9-15(24)11-26-17-5-1-13(2-6-17)19(22,23)14-3-7-18(8-4-14)27-12-16(25)10-21/h1-8,15-16,24-25H,9-12H2/t15-,16+/m1/s1
InChIKeyITPYCFAFLVORIF-CVEARBPZSA-N
MW404.81 g/mol
LogP3.51
Rot. Bonds10

About (2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol

(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol (PubChem CID 89407084) has the molecular formula C19H20ClF3O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is (2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol
PubChem CID89407084
Molecular FormulaC19H20ClF3O4
Molecular Weight404.81 g/mol
Exact Mass404.10
IUPAC Name(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol
SMILESO[C@H](CCl)COc1ccc(C(F)(F)c2ccc(OC[C@@H](O)CF)cc2)cc1
InChIInChI=1S/C19H20ClF3O4/c20-9-15(24)11-26-17-5-1-13(2-6-17)19(22,23)14-3-7-18(8-4-14)27-12-16(25)10-21/h1-8,15-16,24-25H,9-12H2/t15-,16+/m1/s1
InChIKeyITPYCFAFLVORIF-CVEARBPZSA-N
XLogP3.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 71529488
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol
CID 71529687
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803
(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89407231
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2,2-difluoropropan-1-ol
CID 89406986
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
1-fluoro-3-[4-[2-[4-(2-hydroxy-3-phosphanylpropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 143919875
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 71529487
1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol
CID 53311158
bis[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]methanone
CID 53311159
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
CID 155165109

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol?
The IUPAC name of (2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol (CID 89407084) is (2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol.
What is the SMILES notation for (2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol?
The canonical SMILES for (2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol is O[C@H](CCl)COc1ccc(C(F)(F)c2ccc(OC[C@@H](O)CF)cc2)cc1.
What is the InChIKey of (2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol?
The InChIKey is ITPYCFAFLVORIF-CVEARBPZSA-N. The full InChI is InChI=1S/C19H20ClF3O4/c20-9-15(24)11-26-17-5-1-13(2-6-17)19(22,23)14-3-7-18(8-4-14)27-12-16(25)10-21/h1-8,15-16,24-25H,9-12H2/t15-,16+/m1/s1.
What are the key properties of (2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol?
(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol has a molecular weight of 404.81 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol is sourced from PubChem (CID 89407084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).