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

C21H25ClF2O3 — CID 71529487

IUPAC1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OCCC(F)F)cc1)c1ccc(OCC(O)CCl)cc1
InChIInChI=1S/C21H25ClF2O3/c1-21(2,15-3-7-18(8-4-15)26-12-11-20(23)24)16-5-9-19(10-6-16)27-14-17(25)13-22/h3-10,17,20,25H,11-14H2,1-2H3
InChIKeyQAMDFHBLVLSUTN-UHFFFAOYSA-N
MW398.88 g/mol
LogP5.03
Rot. Bonds10

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

1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 71529487) has the molecular formula C21H25ClF2O3 and a molecular weight of 398.88 g/mol. Its IUPAC name is 1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
PubChem CID71529487
Molecular FormulaC21H25ClF2O3
Molecular Weight398.88 g/mol
Exact Mass398.15
IUPAC Name1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OCCC(F)F)cc1)c1ccc(OCC(O)CCl)cc1
InChIInChI=1S/C21H25ClF2O3/c1-21(2,15-3-7-18(8-4-15)26-12-11-20(23)24)16-5-9-19(10-6-16)27-14-17(25)13-22/h3-10,17,20,25H,11-14H2,1-2H3
InChIKeyQAMDFHBLVLSUTN-UHFFFAOYSA-N
XLogP5.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.88
LogP ≤ 55.03
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

(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89407231
(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
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-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane
CID 161389101
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2,2-difluoropropan-1-ol
CID 89406986
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
1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 123282550
1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 159432650
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 1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 71529487) is 1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(C)(c1ccc(OCCC(F)F)cc1)c1ccc(OCC(O)CCl)cc1.
What is the InChIKey of 1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is QAMDFHBLVLSUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2O3/c1-21(2,15-3-7-18(8-4-15)26-12-11-20(23)24)16-5-9-19(10-6-16)27-14-17(25)13-22/h3-10,17,20,25H,11-14H2,1-2H3.
What are the key properties of 1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 398.88 g/mol, XLogP of 5.03, 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-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 71529487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).