(2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol

C14H20F3NO4 — CID 15410313

IUPAC(2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol
SMILESCOC[C@H](O)CNc1ccc(OCC[C@@H](O)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO4/c1-21-9-11(19)8-18-10-2-4-12(5-3-10)22-7-6-13(20)14(15,16)17/h2-5,11,13,18-20H,6-9H2,1H3/t11-,13-/m1/s1
InChIKeyKVZDVFASGYGASR-DGCLKSJQSA-N
MW323.31 g/mol
LogP1.80
Rot. Bonds9

About (2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol

(2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol (PubChem CID 15410313) has the molecular formula C14H20F3NO4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol
PubChem CID15410313
Molecular FormulaC14H20F3NO4
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Name(2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol
SMILESCOC[C@H](O)CNc1ccc(OCC[C@@H](O)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO4/c1-21-9-11(19)8-18-10-2-4-12(5-3-10)22-7-6-13(20)14(15,16)17/h2-5,11,13,18-20H,6-9H2,1H3/t11-,13-/m1/s1
InChIKeyKVZDVFASGYGASR-DGCLKSJQSA-N
XLogP1.80
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
(2R)-1-methoxy-3-(4-methylanilino)propan-2-ol
CID 1078645
(2R)-1-(4-fluoroanilino)-3-[4-[(2R)-3-(4-fluoroanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1377310
1-chloro-3-[4-(2-hydroxyethoxy)anilino]propan-2-ol
CID 168638340
1-methoxy-3-(4-methylsulfanylanilino)propan-2-ol
CID 63931302
1-(4-ethoxyanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60898599
1-(4-methoxyanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60901883
1-(4-chlorophenoxy)-3-(4-methoxyanilino)propan-2-ol
CID 23856239
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
1-chloro-3-[4-[2-(dimethylamino)ethoxy]anilino]propan-2-ol
CID 168638697
3-(4-nonoxyanilino)propane-1,2-diol
CID 168593717

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol (CID 15410313) is (2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol is COC[C@H](O)CNc1ccc(OCC[C@@H](O)C(F)(F)F)cc1.
What is the InChIKey of (2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol?
The InChIKey is KVZDVFASGYGASR-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H20F3NO4/c1-21-9-11(19)8-18-10-2-4-12(5-3-10)22-7-6-13(20)14(15,16)17/h2-5,11,13,18-20H,6-9H2,1H3/t11-,13-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol?
(2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol has a molecular weight of 323.31 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol is sourced from PubChem (CID 15410313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).