N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine

C12H14F3N3O2 — CID 106748967

IUPACN-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCC1CCCC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)11-5-9(10(7-17-11)18(19)20)16-6-8-3-1-2-4-8/h5,7-8H,1-4,6H2,(H,16,17)
InChIKeyMHYFXMBUSMNJGF-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.61
Rot. Bonds4

About N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine

N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106748967) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106748967
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC NameN-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCC1CCCC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)11-5-9(10(7-17-11)18(19)20)16-6-8-3-1-2-4-8/h5,7-8H,1-4,6H2,(H,16,17)
InChIKeyMHYFXMBUSMNJGF-UHFFFAOYSA-N
XLogP3.61
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749939
3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106832611
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine
CID 106749753
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106750006
N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832599
N-(morpholin-2-ylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749975
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832565
2-[2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]ethoxy]acetic acid
CID 106748637

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine (CID 106748967) is N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine is O=[N+]([O-])c1cnc(C(F)(F)F)cc1NCC1CCCC1.
What is the InChIKey of N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is MHYFXMBUSMNJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)11-5-9(10(7-17-11)18(19)20)16-6-8-3-1-2-4-8/h5,7-8H,1-4,6H2,(H,16,17).
What are the key properties of N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 289.26 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106748967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).