2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol

C9H9F3N2O3 — CID 150742399

IUPAC2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol
SMILESO=[N+]([O-])c1cc(CCNC(F)(F)F)ccc1O
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)13-4-3-6-1-2-8(15)7(5-6)14(16)17/h1-2,5,13,15H,3-4H2
InChIKeyJUDCMNQRPFWSBA-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.95
Rot. Bonds4

About 2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol

2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol (PubChem CID 150742399) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol.

Molecular Properties

Compound Name2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol
PubChem CID150742399
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol
SMILESO=[N+]([O-])c1cc(CCNC(F)(F)F)ccc1O
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)13-4-3-6-1-2-8(15)7(5-6)14(16)17/h1-2,5,13,15H,3-4H2
InChIKeyJUDCMNQRPFWSBA-UHFFFAOYSA-N
XLogP1.95
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[2-(4-hydroxy-3-nitrophenyl)ethyl]acetamide
CID 596770
2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid
CID 54385439
2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol
CID 142924077
2-nitro-4-octadecylphenol
CID 19847264
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol
CID 68917842
(4-hydroxy-3-nitrophenyl)methanesulfinate
CID 54515347
tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
4-(2-iminoethyl)-2-nitrophenol
CID 59095525
4-(2-methyliminoethyl)-2-nitrophenol
CID 142095401
azane;2,4-dinitrophenol;hydrate
CID 174664401
4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
CID 115656426

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol?
The IUPAC name of 2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol (CID 150742399) is 2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol.
What is the SMILES notation for 2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol?
The canonical SMILES for 2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol is O=[N+]([O-])c1cc(CCNC(F)(F)F)ccc1O.
What is the InChIKey of 2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol?
The InChIKey is JUDCMNQRPFWSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)13-4-3-6-1-2-8(15)7(5-6)14(16)17/h1-2,5,13,15H,3-4H2.
What are the key properties of 2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol?
2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol has a molecular weight of 250.18 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol is sourced from PubChem (CID 150742399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).