3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol

C11H14F3NO2 — CID 63900014

IUPAC3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H](N)c1ccc(OCC(O)C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO2/c1-7(15)8-2-4-9(5-3-8)17-6-10(16)11(12,13)14/h2-5,7,10,16H,6,15H2,1H3/t7-,10?/m0/s1
InChIKeyUZJBDFPFTJYMFS-BYDSUWOYSA-N
MW249.23 g/mol
LogP2.01
Rot. Bonds4

About 3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol

3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 63900014) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID63900014
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H](N)c1ccc(OCC(O)C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO2/c1-7(15)8-2-4-9(5-3-8)17-6-10(16)11(12,13)14/h2-5,7,10,16H,6,15H2,1H3/t7-,10?/m0/s1
InChIKeyUZJBDFPFTJYMFS-BYDSUWOYSA-N
XLogP2.01
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(1-aminoethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900607
1,1,1-trifluoro-3-[4-[1-(methylamino)ethyl]phenoxy]propan-2-ol
CID 63899797
3-[4-[1-(ethylamino)ethyl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899798
1-[4-[(1S)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988221
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
1-[4-[(1R)-1-hydroxyethyl]phenoxy]-3,3-dimethylbutan-2-ol
CID 114265284
1-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethanamine
CID 66274601
(1S)-1-[4-(2-fluoroethoxy)phenyl]ethanamine
CID 80699771
(1R)-1-[4-(3-fluoropropoxy)phenyl]ethanamine
CID 78960972
3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol
CID 104930422
(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 121289636
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 61491408

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol (CID 63900014) is 3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol is C[C@H](N)c1ccc(OCC(O)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UZJBDFPFTJYMFS-BYDSUWOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-7(15)8-2-4-9(5-3-8)17-6-10(16)11(12,13)14/h2-5,7,10,16H,6,15H2,1H3/t7-,10?/m0/s1.
What are the key properties of 3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 249.23 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63900014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).