3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol

C9H10ClF3N2O — CID 59300447

IUPAC3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1nc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C9H10ClF3N2O/c10-7-3-2-6(9(11,12)13)8(15-7)14-4-1-5-16/h2-3,16H,1,4-5H2,(H,14,15)
InChIKeyNCTFFMLQQAMUAN-UHFFFAOYSA-N
MW254.64 g/mol
LogP2.55
Rot. Bonds4

About 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol

3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol (PubChem CID 59300447) has the molecular formula C9H10ClF3N2O and a molecular weight of 254.64 g/mol. Its IUPAC name is 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
PubChem CID59300447
Molecular FormulaC9H10ClF3N2O
Molecular Weight254.64 g/mol
Exact Mass254.04
IUPAC Name3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1nc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C9H10ClF3N2O/c10-7-3-2-6(9(11,12)13)8(15-7)14-4-1-5-16/h2-3,16H,1,4-5H2,(H,14,15)
InChIKeyNCTFFMLQQAMUAN-UHFFFAOYSA-N
XLogP2.55
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol (CID 59300447) is 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol is OCCCNc1nc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
The InChIKey is NCTFFMLQQAMUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O/c10-7-3-2-6(9(11,12)13)8(15-7)14-4-1-5-16/h2-3,16H,1,4-5H2,(H,14,15).
What are the key properties of 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol has a molecular weight of 254.64 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 59300447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).