2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane

C25H48F3NO2 — CID 143486219

IUPAC2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
SMILESCC.CC.CC.CCCCCCCOc1ccc(CCC(C)(N)CO)cc1C(F)(F)F
InChIInChI=1S/C19H30F3NO2.3C2H6/c1-3-4-5-6-7-12-25-17-9-8-15(10-11-18(2,23)14-24)13-16(17)19(20,21)22;3*1-2/h8-9,13,24H,3-7,10-12,14,23H2,1-2H3;3*1-2H3
InChIKeyAMBSBNBGOSCRPJ-UHFFFAOYSA-N
MW451.66 g/mol
LogP7.78
Rot. Bonds11

About 2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane

2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane (PubChem CID 143486219) has the molecular formula C25H48F3NO2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane.

Molecular Properties

Compound Name2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
PubChem CID143486219
Molecular FormulaC25H48F3NO2
Molecular Weight451.66 g/mol
Exact Mass451.36
IUPAC Name2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
SMILESCC.CC.CC.CCCCCCCOc1ccc(CCC(C)(N)CO)cc1C(F)(F)F
InChIInChI=1S/C19H30F3NO2.3C2H6/c1-3-4-5-6-7-12-25-17-9-8-15(10-11-18(2,23)14-24)13-16(17)19(20,21)22;3*1-2/h8-9,13,24H,3-7,10-12,14,23H2,1-2H3;3*1-2H3
InChIKeyAMBSBNBGOSCRPJ-UHFFFAOYSA-N
XLogP7.78
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol
CID 174597211
(2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol
CID 25124726
2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 66593892
(2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol
CID 162545096
[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid
CID 152764439
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 70963737
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane?
The IUPAC name of 2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane (CID 143486219) is 2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane.
What is the SMILES notation for 2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane?
The canonical SMILES for 2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane is CC.CC.CC.CCCCCCCOc1ccc(CCC(C)(N)CO)cc1C(F)(F)F.
What is the InChIKey of 2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane?
The InChIKey is AMBSBNBGOSCRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3NO2.3C2H6/c1-3-4-5-6-7-12-25-17-9-8-15(10-11-18(2,23)14-24)13-16(17)19(20,21)22;3*1-2/h8-9,13,24H,3-7,10-12,14,23H2,1-2H3;3*1-2H3.
What are the key properties of 2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane?
2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane has a molecular weight of 451.66 g/mol, XLogP of 7.78, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane is sourced from PubChem (CID 143486219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).