2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol

C16H22F5NO2 — CID 15604220

IUPAC2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H22F5NO2/c1-14(22,11-23)9-7-12-3-5-13(6-4-12)24-10-2-8-15(17,18)16(19,20)21/h3-6,23H,2,7-11,22H2,1H3
InChIKeySHRCOTJYTLGPPO-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.69
Rot. Bonds9

About 2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol

2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol (PubChem CID 15604220) has the molecular formula C16H22F5NO2 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol
PubChem CID15604220
Molecular FormulaC16H22F5NO2
Molecular Weight355.35 g/mol
Exact Mass355.16
IUPAC Name2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H22F5NO2/c1-14(22,11-23)9-7-12-3-5-13(6-4-12)24-10-2-8-15(17,18)16(19,20)21/h3-6,23H,2,7-11,22H2,1H3
InChIKeySHRCOTJYTLGPPO-UHFFFAOYSA-N
XLogP3.69
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-Amino-2-(2-(4-(heptyloxy)-3-(trifluoromethyl)phenyl)ethyl)-1,3-propanediol
CID 16129483
[(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate
CID 10904818
CID 53234284
CID 53234284
2-Amino-4-(4''-butoxybiphenyl-4-yl)-2-(hydroxymethyl)butyl dihydrogen phosphate
CID 46204811
(S)-2-amino-4-(4-(heptyloxy)phenyl)-2-methylbutyl dihydrogen phosphate
CID 46881847
[2-Amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride
CID 46885916
2-Amino-4-(4''-butoxy-3''-fluorobiphenyl-4-yl)-2-(phosphoryloxymethyl)butanol
CID 11647892
Amiselimod Hydrochloride
CID 67418070
Arnolol
CID 65653
[2-Amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 46205132
(S)-2-amino-4-(4-(heptyloxy)phenyl)-2-methylbutanoic acid
CID 46866186
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol
CID 6857804

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol (CID 15604220) is 2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol is CC(N)(CO)CCc1ccc(OCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol?
The InChIKey is SHRCOTJYTLGPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F5NO2/c1-14(22,11-23)9-7-12-3-5-13(6-4-12)24-10-2-8-15(17,18)16(19,20)21/h3-6,23H,2,7-11,22H2,1H3.
What are the key properties of 2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol?
2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol has a molecular weight of 355.35 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol is sourced from PubChem (CID 15604220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).