4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine

C13H17F4NO — CID 103149150

IUPAC4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine
SMILESCNC(CCOCC(F)F)Cc1cc(F)ccc1F
InChIInChI=1S/C13H17F4NO/c1-18-11(4-5-19-8-13(16)17)7-9-6-10(14)2-3-12(9)15/h2-3,6,11,13,18H,4-5,7-8H2,1H3
InChIKeyROLCJSUQUISNRT-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.77
Rot. Bonds8

About 4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine

4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine (PubChem CID 103149150) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine
PubChem CID103149150
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine
SMILESCNC(CCOCC(F)F)Cc1cc(F)ccc1F
InChIInChI=1S/C13H17F4NO/c1-18-11(4-5-19-8-13(16)17)7-9-6-10(14)2-3-12(9)15/h2-3,6,11,13,18H,4-5,7-8H2,1H3
InChIKeyROLCJSUQUISNRT-UHFFFAOYSA-N
XLogP2.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)butan-2-yl]hydrazine
CID 103151792
1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149153
1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149314
4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 103149423
1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 106268855
1-(2,5-difluorophenyl)-N-methylundecan-2-amine
CID 115810021
1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148276
4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine
CID 103149430
1-(2,5-difluorophenyl)-N,4,4-trimethylpentan-2-amine
CID 63891511
1-(2,3-difluorophenyl)-3-(2,5-difluorophenyl)-N-methylpropan-2-amine
CID 115809477
1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine
CID 103148864
1-(2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine
CID 105090111

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine (CID 103149150) is 4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine is CNC(CCOCC(F)F)Cc1cc(F)ccc1F.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine?
The InChIKey is ROLCJSUQUISNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-18-11(4-5-19-8-13(16)17)7-9-6-10(14)2-3-12(9)15/h2-3,6,11,13,18H,4-5,7-8H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine?
4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine has a molecular weight of 279.28 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine is sourced from PubChem (CID 103149150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).