3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol

C15H13Cl2F3N2O — CID 86629109

IUPAC3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
SMILESCC(c1ccc(N)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C15H13Cl2F3N2O/c1-8(11-3-2-10(21)7-12(11)16)14(23,15(18,19)20)9-4-5-22-13(17)6-9/h2-8,23H,21H2,1H3
InChIKeyUTDQWGUCAASNCU-UHFFFAOYSA-N
MW365.18 g/mol
LogP4.52
Rot. Bonds3

About 3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol

3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol (PubChem CID 86629109) has the molecular formula C15H13Cl2F3N2O and a molecular weight of 365.18 g/mol. Its IUPAC name is 3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
PubChem CID86629109
Molecular FormulaC15H13Cl2F3N2O
Molecular Weight365.18 g/mol
Exact Mass364.04
IUPAC Name3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
SMILESCC(c1ccc(N)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C15H13Cl2F3N2O/c1-8(11-3-2-10(21)7-12(11)16)14(23,15(18,19)20)9-4-5-22-13(17)6-9/h2-8,23H,21H2,1H3
InChIKeyUTDQWGUCAASNCU-UHFFFAOYSA-N
XLogP4.52
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol (CID 86629109) is 3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol is CC(c1ccc(N)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is UTDQWGUCAASNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O/c1-8(11-3-2-10(21)7-12(11)16)14(23,15(18,19)20)9-4-5-22-13(17)6-9/h2-8,23H,21H2,1H3.
What are the key properties of 3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 365.18 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 86629109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).