N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine

C11H7BrF3N3O2S — CID 106749469

IUPACN-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCc1sccc1Br
InChIInChI=1S/C11H7BrF3N3O2S/c12-6-1-2-21-9(6)5-16-7-3-10(11(13,14)15)17-4-8(7)18(19)20/h1-4H,5H2,(H,16,17)
InChIKeyNFYAZVPSZBQBGH-UHFFFAOYSA-N
MW382.16 g/mol
LogP4.44
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine

N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106749469) has the molecular formula C11H7BrF3N3O2S and a molecular weight of 382.16 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106749469
Molecular FormulaC11H7BrF3N3O2S
Molecular Weight382.16 g/mol
Exact Mass380.94
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCc1sccc1Br
InChIInChI=1S/C11H7BrF3N3O2S/c12-6-1-2-21-9(6)5-16-7-3-10(11(13,14)15)17-4-8(7)18(19)20/h1-4H,5H2,(H,16,17)
InChIKeyNFYAZVPSZBQBGH-UHFFFAOYSA-N
XLogP4.44
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.16
LogP ≤ 54.44
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-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749195
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749480
N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine
CID 78992969
5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
CID 106748628
N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832599
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine
CID 106749753
N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832565

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine (CID 106749469) is N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine is O=[N+]([O-])c1cnc(C(F)(F)F)cc1NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is NFYAZVPSZBQBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O2S/c12-6-1-2-21-9(6)5-16-7-3-10(11(13,14)15)17-4-8(7)18(19)20/h1-4H,5H2,(H,16,17).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 382.16 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106749469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).