2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol

C18H19F3N2O3 — CID 44522705

IUPAC2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O3/c1-12(9-13-5-7-16(8-6-13)23(25)26)22-11-17(24)14-3-2-4-15(10-14)18(19,20)21/h2-8,10,12,17,22,24H,9,11H2,1H3
InChIKeyQSVMUXQZRHDURM-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.87
Rot. Bonds7

About 2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol

2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 44522705) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID44522705
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O3/c1-12(9-13-5-7-16(8-6-13)23(25)26)22-11-17(24)14-3-2-4-15(10-14)18(19,20)21/h2-8,10,12,17,22,24H,9,11H2,1H3
InChIKeyQSVMUXQZRHDURM-UHFFFAOYSA-N
XLogP3.87
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.87
H-Bond Donors ≤ 52
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-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 44522705) is 2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol is CC(Cc1ccc([N+](=O)[O-])cc1)NCC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is QSVMUXQZRHDURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-12(9-13-5-7-16(8-6-13)23(25)26)22-11-17(24)14-3-2-4-15(10-14)18(19,20)21/h2-8,10,12,17,22,24H,9,11H2,1H3.
What are the key properties of 2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 368.36 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44522705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).