(2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol

C14H20FNO3 — CID 93386645

IUPAC(2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
SMILESO[C@@H](CNC1CCOCC1)COc1ccc(F)cc1
InChIInChI=1S/C14H20FNO3/c15-11-1-3-14(4-2-11)19-10-13(17)9-16-12-5-7-18-8-6-12/h1-4,12-13,16-17H,5-10H2/t13-/m0/s1
InChIKeyJNUBMWIEFBPAOR-ZDUSSCGKSA-N
MW269.32 g/mol
LogP1.33
Rot. Bonds6

About (2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol

(2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol (PubChem CID 93386645) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
PubChem CID93386645
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name(2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
SMILESO[C@@H](CNC1CCOCC1)COc1ccc(F)cc1
InChIInChI=1S/C14H20FNO3/c15-11-1-3-14(4-2-11)19-10-13(17)9-16-12-5-7-18-8-6-12/h1-4,12-13,16-17H,5-10H2/t13-/m0/s1
InChIKeyJNUBMWIEFBPAOR-ZDUSSCGKSA-N
XLogP1.33
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenoxy)-3-(oxan-4-ylamino)propan-2-ol;hydrochloride
CID 122714533
1-(oxan-4-ylamino)-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 122714549
1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride
CID 122714551
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-(4-fluorophenoxy)-3-[(1-methylpyrrolidin-3-yl)amino]propan-2-ol
CID 61462344
1-[2-(4-bromophenoxy)ethoxy]-3-(oxan-4-ylamino)propan-2-ol
CID 122714573
1-(3-chlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 54937624
1-(4-bromophenoxy)-3-(cyclobutylamino)propan-2-ol
CID 55066785
1-(2,3-dichlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 111466535
1-(cyclopentylamino)-3-(3,4-difluorophenoxy)propan-2-ol
CID 111104815
1-(4-chlorophenoxy)-3-(cyclooctylamino)propan-2-ol
CID 60635581
1-(cyclopentylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 18838017

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol (CID 93386645) is (2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol is O[C@@H](CNC1CCOCC1)COc1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol?
The InChIKey is JNUBMWIEFBPAOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20FNO3/c15-11-1-3-14(4-2-11)19-10-13(17)9-16-12-5-7-18-8-6-12/h1-4,12-13,16-17H,5-10H2/t13-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol?
(2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol has a molecular weight of 269.32 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol is sourced from PubChem (CID 93386645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).