2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline

C13H15F3N2O3 — CID 106215147

IUPAC2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline
SMILESCCCOc1cccc(NC2(C(F)(F)F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O3/c1-2-8-21-10-5-3-4-9(11(10)18(19)20)17-12(6-7-12)13(14,15)16/h3-5,17H,2,6-8H2,1H3
InChIKeyUDNPTDCWIOQICP-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.89
Rot. Bonds6

About 2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline

2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline (PubChem CID 106215147) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline.

Molecular Properties

Compound Name2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline
PubChem CID106215147
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline
SMILESCCCOc1cccc(NC2(C(F)(F)F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O3/c1-2-8-21-10-5-3-4-9(11(10)18(19)20)17-12(6-7-12)13(14,15)16/h3-5,17H,2,6-8H2,1H3
InChIKeyUDNPTDCWIOQICP-UHFFFAOYSA-N
XLogP3.89
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline?
The IUPAC name of 2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline (CID 106215147) is 2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline.
What is the SMILES notation for 2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline?
The canonical SMILES for 2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline is CCCOc1cccc(NC2(C(F)(F)F)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline?
The InChIKey is UDNPTDCWIOQICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-2-8-21-10-5-3-4-9(11(10)18(19)20)17-12(6-7-12)13(14,15)16/h3-5,17H,2,6-8H2,1H3.
What are the key properties of 2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline?
2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline has a molecular weight of 304.27 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline is sourced from PubChem (CID 106215147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).