2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol

C16H15F3N2O4 — CID 14175426

IUPAC2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol
SMILESCC(CO)Oc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15F3N2O4/c1-10(9-22)25-13-5-3-12(4-6-13)20-14-7-2-11(16(17,18)19)8-15(14)21(23)24/h2-8,10,20,22H,9H2,1H3
InChIKeyMUCAPUSAHJUYND-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.12
Rot. Bonds6

About 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol

2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol (PubChem CID 14175426) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol.

Molecular Properties

Compound Name2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol
PubChem CID14175426
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Name2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol
SMILESCC(CO)Oc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15F3N2O4/c1-10(9-22)25-13-5-3-12(4-6-13)20-14-7-2-11(16(17,18)19)8-15(14)21(23)24/h2-8,10,20,22H,9H2,1H3
InChIKeyMUCAPUSAHJUYND-UHFFFAOYSA-N
XLogP4.12
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol?
The IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol (CID 14175426) is 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol.
What is the SMILES notation for 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol?
The canonical SMILES for 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol is CC(CO)Oc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol?
The InChIKey is MUCAPUSAHJUYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-10(9-22)25-13-5-3-12(4-6-13)20-14-7-2-11(16(17,18)19)8-15(14)21(23)24/h2-8,10,20,22H,9H2,1H3.
What are the key properties of 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol?
2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol has a molecular weight of 356.30 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-1-ol is sourced from PubChem (CID 14175426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).