N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine

C12H14F3N3O3 — CID 106832599

IUPACN-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESCOC1(CNc2cc(C(F)(F)F)ncc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H14F3N3O3/c1-21-11(3-2-4-11)7-17-8-5-10(12(13,14)15)16-6-9(8)18(19)20/h5-6H,2-4,7H2,1H3,(H,16,17)
InChIKeyRKMDTAVGAVHILG-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.99
Rot. Bonds5

About N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine

N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106832599) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106832599
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC NameN-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESCOC1(CNc2cc(C(F)(F)F)ncc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H14F3N3O3/c1-21-11(3-2-4-11)7-17-8-5-10(12(13,14)15)16-6-9(8)18(19)20/h5-6H,2-4,7H2,1H3,(H,16,17)
InChIKeyRKMDTAVGAVHILG-UHFFFAOYSA-N
XLogP2.99
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
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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Related Compounds

N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749480
N-[(2-methyloxolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749454
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 107302364
N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832565
N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103989738
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106832593
7-[(1-methoxycyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137273785
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977

Frequently Asked Questions

What is the IUPAC name of N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine (CID 106832599) is N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine is COC1(CNc2cc(C(F)(F)F)ncc2[N+](=O)[O-])CCC1.
What is the InChIKey of N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is RKMDTAVGAVHILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-21-11(3-2-4-11)7-17-8-5-10(12(13,14)15)16-6-9(8)18(19)20/h5-6H,2-4,7H2,1H3,(H,16,17).
What are the key properties of N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 305.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106832599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).