4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol

C15H23F3N2O2 — CID 20738807

IUPAC4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol
SMILESNc1ccc(N(CCCCO)CCCCO)cc1C(F)(F)F
InChIInChI=1S/C15H23F3N2O2/c16-15(17,18)13-11-12(5-6-14(13)19)20(7-1-3-9-21)8-2-4-10-22/h5-6,11,21-22H,1-4,7-10,19H2
InChIKeyWPPIMCPAHBPLDL-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.64
Rot. Bonds9

About 4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol

4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol (PubChem CID 20738807) has the molecular formula C15H23F3N2O2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol.

Molecular Properties

Compound Name4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol
PubChem CID20738807
Molecular FormulaC15H23F3N2O2
Molecular Weight320.36 g/mol
Exact Mass320.17
IUPAC Name4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol
SMILESNc1ccc(N(CCCCO)CCCCO)cc1C(F)(F)F
InChIInChI=1S/C15H23F3N2O2/c16-15(17,18)13-11-12(5-6-14(13)19)20(7-1-3-9-21)8-2-4-10-22/h5-6,11,21-22H,1-4,7-10,19H2
InChIKeyWPPIMCPAHBPLDL-UHFFFAOYSA-N
XLogP2.64
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol?
The IUPAC name of 4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol (CID 20738807) is 4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol.
What is the SMILES notation for 4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol?
The canonical SMILES for 4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol is Nc1ccc(N(CCCCO)CCCCO)cc1C(F)(F)F.
What is the InChIKey of 4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol?
The InChIKey is WPPIMCPAHBPLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O2/c16-15(17,18)13-11-12(5-6-14(13)19)20(7-1-3-9-21)8-2-4-10-22/h5-6,11,21-22H,1-4,7-10,19H2.
What are the key properties of 4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol?
4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol has a molecular weight of 320.36 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-N-(4-hydroxybutyl)-3-(trifluoromethyl)anilino]butan-1-ol is sourced from PubChem (CID 20738807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).