(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C21H24ClF3O3 — CID 89407231

IUPAC(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OCCC(F)(F)F)cc1)c1ccc(OC[C@H](O)CCl)cc1
InChIInChI=1S/C21H24ClF3O3/c1-20(2,16-5-9-19(10-6-16)28-14-17(26)13-22)15-3-7-18(8-4-15)27-12-11-21(23,24)25/h3-10,17,26H,11-14H2,1-2H3/t17-/m1/s1
InChIKeyZFWKZYAUBKBFBS-QGZVFWFLSA-N
MW416.87 g/mol
LogP5.32
Rot. Bonds9

About (2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 89407231) has the molecular formula C21H24ClF3O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is (2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
PubChem CID89407231
Molecular FormulaC21H24ClF3O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC Name(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OCCC(F)(F)F)cc1)c1ccc(OC[C@H](O)CCl)cc1
InChIInChI=1S/C21H24ClF3O3/c1-20(2,16-5-9-19(10-6-16)28-14-17(26)13-22)15-3-7-18(8-4-15)27-12-11-21(23,24)25/h3-10,17,26H,11-14H2,1-2H3/t17-/m1/s1
InChIKeyZFWKZYAUBKBFBS-QGZVFWFLSA-N
XLogP5.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.87
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 71529487
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2,2-difluoropropan-1-ol
CID 89406986
1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 90383890
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-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate
CID 159321153
(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane
CID 161389101
1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 71529488
(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 121289636
4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite
CID 144539245
[(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite
CID 145063146

Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 89407231) is (2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(C)(c1ccc(OCCC(F)(F)F)cc1)c1ccc(OC[C@H](O)CCl)cc1.
What is the InChIKey of (2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is ZFWKZYAUBKBFBS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24ClF3O3/c1-20(2,16-5-9-19(10-6-16)28-14-17(26)13-22)15-3-7-18(8-4-15)27-12-11-21(23,24)25/h3-10,17,26H,11-14H2,1-2H3/t17-/m1/s1.
What are the key properties of (2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 416.87 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 89407231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).