2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile

C11H10F3N3O2 — CID 115519692

IUPAC2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
SMILESN#Cc1ccc(NCCCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O2/c12-11(13,14)4-1-5-16-9-3-2-8(7-15)10(6-9)17(18)19/h2-3,6,16H,1,4-5H2
InChIKeyQIUMQEFQAMCHFO-UHFFFAOYSA-N
MW273.21 g/mol
LogP3.22
Rot. Bonds5

About 2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile

2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile (PubChem CID 115519692) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
PubChem CID115519692
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Name2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
SMILESN#Cc1ccc(NCCCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O2/c12-11(13,14)4-1-5-16-9-3-2-8(7-15)10(6-9)17(18)19/h2-3,6,16H,1,4-5H2
InChIKeyQIUMQEFQAMCHFO-UHFFFAOYSA-N
XLogP3.22
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 53.22
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

2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 103710833
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile
CID 103746183
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile
CID 107153174
4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 106105147
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile?
The IUPAC name of 2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile (CID 115519692) is 2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile.
What is the SMILES notation for 2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile?
The canonical SMILES for 2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile is N#Cc1ccc(NCCCC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile?
The InChIKey is QIUMQEFQAMCHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c12-11(13,14)4-1-5-16-9-3-2-8(7-15)10(6-9)17(18)19/h2-3,6,16H,1,4-5H2.
What are the key properties of 2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile?
2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile has a molecular weight of 273.21 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile is sourced from PubChem (CID 115519692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).