2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol

C14H18F3NO5 — CID 112720923

IUPAC2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol
SMILESCCCOc1cc(OCCC)c([N+](=O)[O-])cc1C(O)C(F)(F)F
InChIInChI=1S/C14H18F3NO5/c1-3-5-22-11-8-12(23-6-4-2)10(18(20)21)7-9(11)13(19)14(15,16)17/h7-8,13,19H,3-6H2,1-2H3
InChIKeyNRVVOBLOIXRXFT-UHFFFAOYSA-N
MW337.29 g/mol
LogP3.77
Rot. Bonds8

About 2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol

2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol (PubChem CID 112720923) has the molecular formula C14H18F3NO5 and a molecular weight of 337.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol
PubChem CID112720923
Molecular FormulaC14H18F3NO5
Molecular Weight337.29 g/mol
Exact Mass337.11
IUPAC Name2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol
SMILESCCCOc1cc(OCCC)c([N+](=O)[O-])cc1C(O)C(F)(F)F
InChIInChI=1S/C14H18F3NO5/c1-3-5-22-11-8-12(23-6-4-2)10(18(20)21)7-9(11)13(19)14(15,16)17/h7-8,13,19H,3-6H2,1-2H3
InChIKeyNRVVOBLOIXRXFT-UHFFFAOYSA-N
XLogP3.77
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.77
H-Bond Donors ≤ 51
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 2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol (CID 112720923) is 2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol is CCCOc1cc(OCCC)c([N+](=O)[O-])cc1C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol?
The InChIKey is NRVVOBLOIXRXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO5/c1-3-5-22-11-8-12(23-6-4-2)10(18(20)21)7-9(11)13(19)14(15,16)17/h7-8,13,19H,3-6H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol?
2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol has a molecular weight of 337.29 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(5-nitro-2,4-dipropoxyphenyl)ethanol is sourced from PubChem (CID 112720923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).