N-(2,2-diethoxyethyl)-4-fluoroaniline

C12H18FNO2 — CID 2774039

IUPACN-(2,2-diethoxyethyl)-4-fluoroaniline
SMILESCCOC(CNc1ccc(F)cc1)OCC
InChIInChI=1S/C12H18FNO2/c1-3-15-12(16-4-2)9-14-11-7-5-10(13)6-8-11/h5-8,12,14H,3-4,9H2,1-2H3
InChIKeyRSSWNXUJKRPPQC-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.64
Rot. Bonds7

About N-(2,2-diethoxyethyl)-4-fluoroaniline

N-(2,2-diethoxyethyl)-4-fluoroaniline (PubChem CID 2774039) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-4-fluoroaniline.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-4-fluoroaniline
PubChem CID2774039
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC NameN-(2,2-diethoxyethyl)-4-fluoroaniline
SMILESCCOC(CNc1ccc(F)cc1)OCC
InChIInChI=1S/C12H18FNO2/c1-3-15-12(16-4-2)9-14-11-7-5-10(13)6-8-11/h5-8,12,14H,3-4,9H2,1-2H3
InChIKeyRSSWNXUJKRPPQC-UHFFFAOYSA-N
XLogP2.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-4-fluoroaniline?
The IUPAC name of N-(2,2-diethoxyethyl)-4-fluoroaniline (CID 2774039) is N-(2,2-diethoxyethyl)-4-fluoroaniline.
What is the SMILES notation for N-(2,2-diethoxyethyl)-4-fluoroaniline?
The canonical SMILES for N-(2,2-diethoxyethyl)-4-fluoroaniline is CCOC(CNc1ccc(F)cc1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-4-fluoroaniline?
The InChIKey is RSSWNXUJKRPPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-3-15-12(16-4-2)9-14-11-7-5-10(13)6-8-11/h5-8,12,14H,3-4,9H2,1-2H3.
What are the key properties of N-(2,2-diethoxyethyl)-4-fluoroaniline?
N-(2,2-diethoxyethyl)-4-fluoroaniline has a molecular weight of 227.28 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-4-fluoroaniline is sourced from PubChem (CID 2774039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).