2-butyl-8-nitro-6-(trifluoromethyl)quinoline

C14H13F3N2O2 — CID 151259813

IUPAC2-butyl-8-nitro-6-(trifluoromethyl)quinoline
SMILESCCCCc1ccc2cc(C(F)(F)F)cc([N+](=O)[O-])c2n1
InChIInChI=1S/C14H13F3N2O2/c1-2-3-4-11-6-5-9-7-10(14(15,16)17)8-12(19(20)21)13(9)18-11/h5-8H,2-4H2,1H3
InChIKeyNUCSNEQAPHUQHZ-UHFFFAOYSA-N
MW298.26 g/mol
LogP4.50
Rot. Bonds4

About 2-butyl-8-nitro-6-(trifluoromethyl)quinoline

2-butyl-8-nitro-6-(trifluoromethyl)quinoline (PubChem CID 151259813) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-butyl-8-nitro-6-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-butyl-8-nitro-6-(trifluoromethyl)quinoline
PubChem CID151259813
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name2-butyl-8-nitro-6-(trifluoromethyl)quinoline
SMILESCCCCc1ccc2cc(C(F)(F)F)cc([N+](=O)[O-])c2n1
InChIInChI=1S/C14H13F3N2O2/c1-2-3-4-11-6-5-9-7-10(14(15,16)17)8-12(19(20)21)13(9)18-11/h5-8H,2-4H2,1H3
InChIKeyNUCSNEQAPHUQHZ-UHFFFAOYSA-N
XLogP4.50
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
3-butyl-8-nitroquinolin-2-amine
CID 67057977
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline
CID 9012399
4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole
CID 135677576
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714

Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-nitro-6-(trifluoromethyl)quinoline?
The IUPAC name of 2-butyl-8-nitro-6-(trifluoromethyl)quinoline (CID 151259813) is 2-butyl-8-nitro-6-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-butyl-8-nitro-6-(trifluoromethyl)quinoline?
The canonical SMILES for 2-butyl-8-nitro-6-(trifluoromethyl)quinoline is CCCCc1ccc2cc(C(F)(F)F)cc([N+](=O)[O-])c2n1.
What is the InChIKey of 2-butyl-8-nitro-6-(trifluoromethyl)quinoline?
The InChIKey is NUCSNEQAPHUQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-2-3-4-11-6-5-9-7-10(14(15,16)17)8-12(19(20)21)13(9)18-11/h5-8H,2-4H2,1H3.
What are the key properties of 2-butyl-8-nitro-6-(trifluoromethyl)quinoline?
2-butyl-8-nitro-6-(trifluoromethyl)quinoline has a molecular weight of 298.26 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-nitro-6-(trifluoromethyl)quinoline is sourced from PubChem (CID 151259813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).