3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine

C9H9ClF3N3O2 — CID 113245601

IUPAC3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H9ClF3N3O2/c10-7-4-6(16(17)18)5-15-8(7)14-3-1-2-9(11,12)13/h4-5H,1-3H2,(H,14,15)
InChIKeyZJRSSQWQTFLHQP-UHFFFAOYSA-N
MW283.64 g/mol
LogP3.40
Rot. Bonds5

About 3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine

3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine (PubChem CID 113245601) has the molecular formula C9H9ClF3N3O2 and a molecular weight of 283.64 g/mol. Its IUPAC name is 3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine
PubChem CID113245601
Molecular FormulaC9H9ClF3N3O2
Molecular Weight283.64 g/mol
Exact Mass283.03
IUPAC Name3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H9ClF3N3O2/c10-7-4-6(16(17)18)5-15-8(7)14-3-1-2-9(11,12)13/h4-5H,1-3H2,(H,14,15)
InChIKeyZJRSSQWQTFLHQP-UHFFFAOYSA-N
XLogP3.40
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
CID 103679906
3-chloro-N-(3-methylsulfinylpropyl)-5-nitropyridin-2-amine
CID 113238811
3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 113462858
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948
3-chloro-5-nitro-N-[(E)-pent-3-enyl]pyridin-2-amine
CID 103679882
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545
3-chloro-N-(2-methylpentan-2-yl)-5-nitropyridin-2-amine
CID 113238793
3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 107191041
N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine
CID 133309437
5-chloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
CID 105369555
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
4-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 113244218

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine?
The IUPAC name of 3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine (CID 113245601) is 3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine is O=[N+]([O-])c1cnc(NCCCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine?
The InChIKey is ZJRSSQWQTFLHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O2/c10-7-4-6(16(17)18)5-15-8(7)14-3-1-2-9(11,12)13/h4-5H,1-3H2,(H,14,15).
What are the key properties of 3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine?
3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine has a molecular weight of 283.64 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine is sourced from PubChem (CID 113245601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).