3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol

C12H14F3N3O3 — CID 106832611

IUPAC3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCC1CCC(O)C1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)11-4-9(10(6-17-11)18(20)21)16-5-7-1-2-8(19)3-7/h4,6-8,19H,1-3,5H2,(H,16,17)
InChIKeyPYYPORLHWXXBEL-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.58
Rot. Bonds4

About 3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol

3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol (PubChem CID 106832611) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol
PubChem CID106832611
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCC1CCC(O)C1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)11-4-9(10(6-17-11)18(20)21)16-5-7-1-2-8(19)3-7/h4,6-8,19H,1-3,5H2,(H,16,17)
InChIKeyPYYPORLHWXXBEL-UHFFFAOYSA-N
XLogP2.58
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol?
The IUPAC name of 3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol (CID 106832611) is 3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol?
The canonical SMILES for 3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol is O=[N+]([O-])c1cnc(C(F)(F)F)cc1NCC1CCC(O)C1.
What is the InChIKey of 3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol?
The InChIKey is PYYPORLHWXXBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)11-4-9(10(6-17-11)18(20)21)16-5-7-1-2-8(19)3-7/h4,6-8,19H,1-3,5H2,(H,16,17).
What are the key properties of 3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol?
3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol has a molecular weight of 305.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 106832611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).