N-(2,2-dimethoxyethyl)-3,5-difluoroaniline

C10H13F2NO2 — CID 63686979

IUPACN-(2,2-dimethoxyethyl)-3,5-difluoroaniline
SMILESCOC(CNc1cc(F)cc(F)c1)OC
InChIInChI=1S/C10H13F2NO2/c1-14-10(15-2)6-13-9-4-7(11)3-8(12)5-9/h3-5,10,13H,6H2,1-2H3
InChIKeyXPFLEVLQCLKTQN-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.00
Rot. Bonds5

About N-(2,2-dimethoxyethyl)-3,5-difluoroaniline

N-(2,2-dimethoxyethyl)-3,5-difluoroaniline (PubChem CID 63686979) has the molecular formula C10H13F2NO2 and a molecular weight of 217.22 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-3,5-difluoroaniline.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-3,5-difluoroaniline
PubChem CID63686979
Molecular FormulaC10H13F2NO2
Molecular Weight217.22 g/mol
Exact Mass217.09
IUPAC NameN-(2,2-dimethoxyethyl)-3,5-difluoroaniline
SMILESCOC(CNc1cc(F)cc(F)c1)OC
InChIInChI=1S/C10H13F2NO2/c1-14-10(15-2)6-13-9-4-7(11)3-8(12)5-9/h3-5,10,13H,6H2,1-2H3
InChIKeyXPFLEVLQCLKTQN-UHFFFAOYSA-N
XLogP2.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.00
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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Related Compounds

3-chloro-N-(2,2-dimethoxyethyl)-5-fluoroaniline
CID 107364290
3,5-difluoro-N-(2-methylpropyl)aniline;hydrochloride
CID 47002202
N-(2,2-difluoroethyl)-3,5-difluoroaniline
CID 60922925
1-(3,5-difluoroanilino)propan-2-ol
CID 60886197
1-(3,5-difluoroanilino)butan-2-ol
CID 60885411
N-(2,2-dimethoxyethyl)-2-fluoropyridin-4-amine
CID 106197172
3-fluoro-5-methyl-N-(2-methylpropyl)aniline
CID 75356152
N-(2,2-dimethoxyethyl)-3,5-difluorobenzamide
CID 55025954
N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-2-amine
CID 107389783
N-(2,2-dimethoxyethyl)-2,5-difluoro-4-methylaniline
CID 103584677
N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
CID 81310052
3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline
CID 114099232

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-3,5-difluoroaniline?
The IUPAC name of N-(2,2-dimethoxyethyl)-3,5-difluoroaniline (CID 63686979) is N-(2,2-dimethoxyethyl)-3,5-difluoroaniline.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-3,5-difluoroaniline?
The canonical SMILES for N-(2,2-dimethoxyethyl)-3,5-difluoroaniline is COC(CNc1cc(F)cc(F)c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-3,5-difluoroaniline?
The InChIKey is XPFLEVLQCLKTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2/c1-14-10(15-2)6-13-9-4-7(11)3-8(12)5-9/h3-5,10,13H,6H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-3,5-difluoroaniline?
N-(2,2-dimethoxyethyl)-3,5-difluoroaniline has a molecular weight of 217.22 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-3,5-difluoroaniline is sourced from PubChem (CID 63686979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).