(1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol

C12H14F3NO5 — CID 104890123

IUPAC(1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])ccc1OCCOCC(F)(F)F
InChIInChI=1S/C12H14F3NO5/c1-8(17)10-6-9(16(18)19)2-3-11(10)21-5-4-20-7-12(13,14)15/h2-3,6,8,17H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyJFFPZSGNZAMYAL-MRVPVSSYSA-N
MW309.24 g/mol
LogP2.61
Rot. Bonds7

About (1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol

(1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol (PubChem CID 104890123) has the molecular formula C12H14F3NO5 and a molecular weight of 309.24 g/mol. Its IUPAC name is (1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
PubChem CID104890123
Molecular FormulaC12H14F3NO5
Molecular Weight309.24 g/mol
Exact Mass309.08
IUPAC Name(1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])ccc1OCCOCC(F)(F)F
InChIInChI=1S/C12H14F3NO5/c1-8(17)10-6-9(16(18)19)2-3-11(10)21-5-4-20-7-12(13,14)15/h2-3,6,8,17H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyJFFPZSGNZAMYAL-MRVPVSSYSA-N
XLogP2.61
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol
CID 104929606
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol
CID 104890437
(1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol
CID 106726363
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
1-[5-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 62379554
(1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 78947557
(1R)-1-[3-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 63364673
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylacetamide
CID 116541811

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol?
The IUPAC name of (1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol (CID 104890123) is (1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol.
What is the SMILES notation for (1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol?
The canonical SMILES for (1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol is C[C@@H](O)c1cc([N+](=O)[O-])ccc1OCCOCC(F)(F)F.
What is the InChIKey of (1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol?
The InChIKey is JFFPZSGNZAMYAL-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14F3NO5/c1-8(17)10-6-9(16(18)19)2-3-11(10)21-5-4-20-7-12(13,14)15/h2-3,6,8,17H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of (1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol?
(1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol has a molecular weight of 309.24 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol is sourced from PubChem (CID 104890123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).