4-nitro-N-(4,4,4-trifluorobutyl)aniline

C10H11F3N2O2 — CID 79040829

IUPAC4-nitro-N-(4,4,4-trifluorobutyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCCC(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)6-1-7-14-8-2-4-9(5-3-8)15(16)17/h2-5,14H,1,6-7H2
InChIKeyAQTOJWZOSMXIKR-UHFFFAOYSA-N
MW248.20 g/mol
LogP3.35
Rot. Bonds5

About 4-nitro-N-(4,4,4-trifluorobutyl)aniline

4-nitro-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 79040829) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 4-nitro-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(4,4,4-trifluorobutyl)aniline
PubChem CID79040829
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name4-nitro-N-(4,4,4-trifluorobutyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCCC(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)6-1-7-14-8-2-4-9(5-3-8)15(16)17/h2-5,14H,1,6-7H2
InChIKeyAQTOJWZOSMXIKR-UHFFFAOYSA-N
XLogP3.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 53.35
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-(3-chloropropyl)-4-nitroaniline
CID 91619861
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine
CID 79040122
2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 115519692
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 103710833
5-(4-nitroanilino)pentanoic acid
CID 28972234
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474026
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
4-nitro-N-(3-trimethoxysilylpropyl)aniline
CID 71345745
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
6-(4-nitroanilino)hexanoic acid
CID 15992782

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 4-nitro-N-(4,4,4-trifluorobutyl)aniline (CID 79040829) is 4-nitro-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 4-nitro-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 4-nitro-N-(4,4,4-trifluorobutyl)aniline is O=[N+]([O-])c1ccc(NCCCC(F)(F)F)cc1.
What is the InChIKey of 4-nitro-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is AQTOJWZOSMXIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c11-10(12,13)6-1-7-14-8-2-4-9(5-3-8)15(16)17/h2-5,14H,1,6-7H2.
What are the key properties of 4-nitro-N-(4,4,4-trifluorobutyl)aniline?
4-nitro-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 248.20 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 79040829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).