2-nitro-N-propyl-4-(trifluoromethyl)aniline

C10H11F3N2O2 — CID 7123352

IUPAC2-nitro-N-propyl-4-(trifluoromethyl)aniline
SMILESCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N2O2/c1-2-5-14-8-4-3-7(10(11,12)13)6-9(8)15(16)17/h3-4,6,14H,2,5H2,1H3
InChIKeyCQWOAHWBXWSXHN-UHFFFAOYSA-N
MW248.20 g/mol
LogP3.44
Rot. Bonds4

About 2-nitro-N-propyl-4-(trifluoromethyl)aniline

2-nitro-N-propyl-4-(trifluoromethyl)aniline (PubChem CID 7123352) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 2-nitro-N-propyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-propyl-4-(trifluoromethyl)aniline
PubChem CID7123352
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name2-nitro-N-propyl-4-(trifluoromethyl)aniline
SMILESCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N2O2/c1-2-5-14-8-4-3-7(10(11,12)13)6-9(8)15(16)17/h3-4,6,14H,2,5H2,1H3
InChIKeyCQWOAHWBXWSXHN-UHFFFAOYSA-N
XLogP3.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-propyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-propyl-4-(trifluoromethyl)aniline (CID 7123352) is 2-nitro-N-propyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-propyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-propyl-4-(trifluoromethyl)aniline is CCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-propyl-4-(trifluoromethyl)aniline?
The InChIKey is CQWOAHWBXWSXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-2-5-14-8-4-3-7(10(11,12)13)6-9(8)15(16)17/h3-4,6,14H,2,5H2,1H3.
What are the key properties of 2-nitro-N-propyl-4-(trifluoromethyl)aniline?
2-nitro-N-propyl-4-(trifluoromethyl)aniline has a molecular weight of 248.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-propyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 7123352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).