1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol

C13H16F5NO2 — CID 115476032

IUPAC1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol
SMILESCC(C)(C)NCC(O)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5NO2/c1-13(2,3)19-4-6(20)5-21-12-10(17)8(15)7(14)9(16)11(12)18/h6,19-20H,4-5H2,1-3H3
InChIKeyZYQYNMZCQJJKAM-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.51
Rot. Bonds5

About 1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol

1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol (PubChem CID 115476032) has the molecular formula C13H16F5NO2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol
PubChem CID115476032
Molecular FormulaC13H16F5NO2
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Name1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol
SMILESCC(C)(C)NCC(O)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5NO2/c1-13(2,3)19-4-6(20)5-21-12-10(17)8(15)7(14)9(16)11(12)18/h6,19-20H,4-5H2,1-3H3
InChIKeyZYQYNMZCQJJKAM-UHFFFAOYSA-N
XLogP2.51
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol
CID 115475970
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol
CID 559929
1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
CID 115476132
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
1-(tert-butylamino)-3-(3-chloro-2-fluorophenoxy)propan-2-ol
CID 116688883
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
1-(tert-butylamino)-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 70134512
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol (CID 115476032) is 1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol is CC(C)(C)NCC(O)COc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol?
The InChIKey is ZYQYNMZCQJJKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO2/c1-13(2,3)19-4-6(20)5-21-12-10(17)8(15)7(14)9(16)11(12)18/h6,19-20H,4-5H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol?
1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol has a molecular weight of 313.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol is sourced from PubChem (CID 115476032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).