4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline

C10H9Cl2F3N2O2 — CID 115520545

IUPAC4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCCC(F)(F)F
InChIInChI=1S/C10H9Cl2F3N2O2/c11-6-4-8(9(17(18)19)5-7(6)12)16-3-1-2-10(13,14)15/h4-5,16H,1-3H2
InChIKeyGQOQUIQVYPFZNL-UHFFFAOYSA-N
MW317.09 g/mol
LogP4.66
Rot. Bonds5

About 4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline

4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 115520545) has the molecular formula C10H9Cl2F3N2O2 and a molecular weight of 317.09 g/mol. Its IUPAC name is 4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
PubChem CID115520545
Molecular FormulaC10H9Cl2F3N2O2
Molecular Weight317.09 g/mol
Exact Mass316.00
IUPAC Name4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCCC(F)(F)F
InChIInChI=1S/C10H9Cl2F3N2O2/c11-6-4-8(9(17(18)19)5-7(6)12)16-3-1-2-10(13,14)15/h4-5,16H,1-3H2
InChIKeyGQOQUIQVYPFZNL-UHFFFAOYSA-N
XLogP4.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 106430921
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
CID 106337736
3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine
CID 113245601
3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 103710833

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline (CID 115520545) is 4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline is O=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCCC(F)(F)F.
What is the InChIKey of 4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is GQOQUIQVYPFZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2F3N2O2/c11-6-4-8(9(17(18)19)5-7(6)12)16-3-1-2-10(13,14)15/h4-5,16H,1-3H2.
What are the key properties of 4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline?
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 317.09 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 115520545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).