1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol

C19H20ClF3O3 — CID 71529488

IUPAC1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol
SMILESOC(CCl)COc1ccc(C(F)(F)c2ccc(OCCCF)cc2)cc1
InChIInChI=1S/C19H20ClF3O3/c20-12-16(24)13-26-18-8-4-15(5-9-18)19(22,23)14-2-6-17(7-3-14)25-11-1-10-21/h2-9,16,24H,1,10-13H2
InChIKeyOLJPJXHJMREJJT-UHFFFAOYSA-N
MW388.81 g/mol
LogP4.54
Rot. Bonds10

About 1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol

1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol (PubChem CID 71529488) has the molecular formula C19H20ClF3O3 and a molecular weight of 388.81 g/mol. Its IUPAC name is 1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol
PubChem CID71529488
Molecular FormulaC19H20ClF3O3
Molecular Weight388.81 g/mol
Exact Mass388.11
IUPAC Name1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol
SMILESOC(CCl)COc1ccc(C(F)(F)c2ccc(OCCCF)cc2)cc1
InChIInChI=1S/C19H20ClF3O3/c20-12-16(24)13-26-18-8-4-15(5-9-18)19(22,23)14-2-6-17(7-3-14)25-11-1-10-21/h2-9,16,24H,1,10-13H2
InChIKeyOLJPJXHJMREJJT-UHFFFAOYSA-N
XLogP4.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol
CID 71529687
(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol
CID 89407084
(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89407231
1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 145382428
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
1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 90383890
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
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-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
CID 121289647
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol (CID 71529488) is 1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol is OC(CCl)COc1ccc(C(F)(F)c2ccc(OCCCF)cc2)cc1.
What is the InChIKey of 1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol?
The InChIKey is OLJPJXHJMREJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3O3/c20-12-16(24)13-26-18-8-4-15(5-9-18)19(22,23)14-2-6-17(7-3-14)25-11-1-10-21/h2-9,16,24H,1,10-13H2.
What are the key properties of 1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol?
1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol has a molecular weight of 388.81 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 71529488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).