3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol

C15H21ClF3NO — CID 118588768

IUPAC3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol
SMILESCCCCCCC(N)C(O)(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H21ClF3NO/c1-2-3-4-5-6-13(20)14(21,15(17,18)19)11-7-9-12(16)10-8-11/h7-10,13,21H,2-6,20H2,1H3
InChIKeyGYLFQZXYRAVTGC-UHFFFAOYSA-N
MW323.79 g/mol
LogP4.39
Rot. Bonds7

About 3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol

3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol (PubChem CID 118588768) has the molecular formula C15H21ClF3NO and a molecular weight of 323.79 g/mol. Its IUPAC name is 3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol.

Molecular Properties

Compound Name3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol
PubChem CID118588768
Molecular FormulaC15H21ClF3NO
Molecular Weight323.79 g/mol
Exact Mass323.13
IUPAC Name3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol
SMILESCCCCCCC(N)C(O)(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H21ClF3NO/c1-2-3-4-5-6-13(20)14(21,15(17,18)19)11-7-9-12(16)10-8-11/h7-10,13,21H,2-6,20H2,1H3
InChIKeyGYLFQZXYRAVTGC-UHFFFAOYSA-N
XLogP4.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol?
The IUPAC name of 3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol (CID 118588768) is 3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol.
What is the SMILES notation for 3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol?
The canonical SMILES for 3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol is CCCCCCC(N)C(O)(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol?
The InChIKey is GYLFQZXYRAVTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF3NO/c1-2-3-4-5-6-13(20)14(21,15(17,18)19)11-7-9-12(16)10-8-11/h7-10,13,21H,2-6,20H2,1H3.
What are the key properties of 3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol?
3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol has a molecular weight of 323.79 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-chlorophenyl)-1,1,1-trifluorononan-2-ol is sourced from PubChem (CID 118588768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).