5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol

C12H16ClF3N2O — CID 114152170

IUPAC5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C12H16ClF3N2O/c1-8(7-19)3-2-4-17-11-6-9(12(14,15)16)5-10(13)18-11/h5-6,8,19H,2-4,7H2,1H3,(H,17,18)
InChIKeyMVIVJFKOARYHMC-UHFFFAOYSA-N
MW296.72 g/mol
LogP3.57
Rot. Bonds6

About 5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol

5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol (PubChem CID 114152170) has the molecular formula C12H16ClF3N2O and a molecular weight of 296.72 g/mol. Its IUPAC name is 5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol
PubChem CID114152170
Molecular FormulaC12H16ClF3N2O
Molecular Weight296.72 g/mol
Exact Mass296.09
IUPAC Name5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C12H16ClF3N2O/c1-8(7-19)3-2-4-17-11-6-9(12(14,15)16)5-10(13)18-11/h5-6,8,19H,2-4,7H2,1H3,(H,17,18)
InChIKeyMVIVJFKOARYHMC-UHFFFAOYSA-N
XLogP3.57
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 53.57
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 5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol?
The IUPAC name of 5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol (CID 114152170) is 5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol.
What is the SMILES notation for 5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol?
The canonical SMILES for 5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol is CC(CO)CCCNc1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol?
The InChIKey is MVIVJFKOARYHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2O/c1-8(7-19)3-2-4-17-11-6-9(12(14,15)16)5-10(13)18-11/h5-6,8,19H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol?
5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol has a molecular weight of 296.72 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpentan-1-ol is sourced from PubChem (CID 114152170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).