1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C23H27F4NO3 — CID 72720826

IUPAC1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OCC(O)CN2CC2)cc1)c1ccc(OCC(F)C(F)(F)F)cc1
InChIInChI=1S/C23H27F4NO3/c1-22(2,17-5-9-20(10-6-17)31-15-21(24)23(25,26)27)16-3-7-19(8-4-16)30-14-18(29)13-28-11-12-28/h3-10,18,21,29H,11-15H2,1-2H3
InChIKeyRBSKDGIIZWEFLO-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.35
Rot. Bonds10

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

1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 72720826) has the molecular formula C23H27F4NO3 and a molecular weight of 441.47 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
PubChem CID72720826
Molecular FormulaC23H27F4NO3
Molecular Weight441.47 g/mol
Exact Mass441.19
IUPAC Name1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OCC(O)CN2CC2)cc1)c1ccc(OCC(F)C(F)(F)F)cc1
InChIInChI=1S/C23H27F4NO3/c1-22(2,17-5-9-20(10-6-17)31-15-21(24)23(25,26)27)16-3-7-19(8-4-16)30-14-18(29)13-28-11-12-28/h3-10,18,21,29H,11-15H2,1-2H3
InChIKeyRBSKDGIIZWEFLO-UHFFFAOYSA-N
XLogP4.35
TPSA41.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 135375916
(2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 30734616
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770611
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
1-[2-hydroxy-3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperidine-4-carboxamide
CID 3519556
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 72720826) is 1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(C)(c1ccc(OCC(O)CN2CC2)cc1)c1ccc(OCC(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is RBSKDGIIZWEFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4NO3/c1-22(2,17-5-9-20(10-6-17)31-15-21(24)23(25,26)27)16-3-7-19(8-4-16)30-14-18(29)13-28-11-12-28/h3-10,18,21,29H,11-15H2,1-2H3.
What are the key properties of 1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 441.47 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 72720826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).