(2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol

C17H13Cl3F6N2O — CID 125498097

IUPAC(2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol
SMILESNCc1ccc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H13Cl3F6N2O/c18-12-3-9(4-13(19)14(12)20)15(29,17(24,25)26)7-28-10-2-1-8(6-27)11(5-10)16(21,22)23/h1-5,28-29H,6-7,27H2/t15-/m0/s1
InChIKeyXPSOKGNEUDBYRE-HNNXBMFYSA-N
MW481.65 g/mol
LogP5.99
Rot. Bonds5

About (2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol

(2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol (PubChem CID 125498097) has the molecular formula C17H13Cl3F6N2O and a molecular weight of 481.65 g/mol. Its IUPAC name is (2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol.

Molecular Properties

Compound Name(2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol
PubChem CID125498097
Molecular FormulaC17H13Cl3F6N2O
Molecular Weight481.65 g/mol
Exact Mass480.00
IUPAC Name(2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol
SMILESNCc1ccc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H13Cl3F6N2O/c18-12-3-9(4-13(19)14(12)20)15(29,17(24,25)26)7-28-10-2-1-8(6-27)11(5-10)16(21,22)23/h1-5,28-29H,6-7,27H2/t15-/m0/s1
InChIKeyXPSOKGNEUDBYRE-HNNXBMFYSA-N
XLogP5.99
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol?
The IUPAC name of (2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol (CID 125498097) is (2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol.
What is the SMILES notation for (2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol?
The canonical SMILES for (2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol is NCc1ccc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol?
The InChIKey is XPSOKGNEUDBYRE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13Cl3F6N2O/c18-12-3-9(4-13(19)14(12)20)15(29,17(24,25)26)7-28-10-2-1-8(6-27)11(5-10)16(21,22)23/h1-5,28-29H,6-7,27H2/t15-/m0/s1.
What are the key properties of (2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol?
(2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol has a molecular weight of 481.65 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol is sourced from PubChem (CID 125498097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).