4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol

C12H13ClF3IN2O — CID 167425650

IUPAC4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol
SMILESOC1(C(F)(F)F)CCC(Nc2cc(Cl)ncc2I)CC1
InChIInChI=1S/C12H13ClF3IN2O/c13-10-5-9(8(17)6-18-10)19-7-1-3-11(20,4-2-7)12(14,15)16/h5-7,20H,1-4H2,(H,18,19)
InChIKeyWFHAVXYUDVFVQC-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.99
Rot. Bonds2

About 4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol

4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 167425650) has the molecular formula C12H13ClF3IN2O and a molecular weight of 420.60 g/mol. Its IUPAC name is 4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol
PubChem CID167425650
Molecular FormulaC12H13ClF3IN2O
Molecular Weight420.60 g/mol
Exact Mass419.97
IUPAC Name4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol
SMILESOC1(C(F)(F)F)CCC(Nc2cc(Cl)ncc2I)CC1
InChIInChI=1S/C12H13ClF3IN2O/c13-10-5-9(8(17)6-18-10)19-7-1-3-11(20,4-2-7)12(14,15)16/h5-7,20H,1-4H2,(H,18,19)
InChIKeyWFHAVXYUDVFVQC-UHFFFAOYSA-N
XLogP3.99
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of 4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol (CID 167425650) is 4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for 4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for 4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol is OC1(C(F)(F)F)CCC(Nc2cc(Cl)ncc2I)CC1.
What is the InChIKey of 4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is WFHAVXYUDVFVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3IN2O/c13-10-5-9(8(17)6-18-10)19-7-1-3-11(20,4-2-7)12(14,15)16/h5-7,20H,1-4H2,(H,18,19).
What are the key properties of 4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol?
4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 420.60 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 167425650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).