1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine

C13H19F2NO — CID 116720952

IUPAC1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine
SMILESCCOC(C(C)C)C(N)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO/c1-4-17-13(8(2)3)12(16)9-5-6-10(14)11(15)7-9/h5-8,12-13H,4,16H2,1-3H3
InChIKeyHFDOJIXTPUZVKX-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.03
Rot. Bonds5

About 1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine

1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine (PubChem CID 116720952) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine
PubChem CID116720952
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine
SMILESCCOC(C(C)C)C(N)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO/c1-4-17-13(8(2)3)12(16)9-5-6-10(14)11(15)7-9/h5-8,12-13H,4,16H2,1-3H3
InChIKeyHFDOJIXTPUZVKX-UHFFFAOYSA-N
XLogP3.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-2-ethoxy-3-methyl-N-propylbutan-1-amine
CID 116721756
(1R,2S)-1,2-bis(3,4-difluorophenyl)ethane-1,2-diamine
CID 124654147
2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-amine
CID 116720818
(1R,2S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 55272052
(1S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 131002091
(1R,2R)-1-amino-1-(3,4-difluorophenyl)propan-2-ol;hydrochloride
CID 69010360
1-(4-cyclobutylphenyl)-2-ethoxy-3-methylbutan-1-amine
CID 116720885
2-ethoxy-1-(7-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine
CID 114731187
1,2-difluoro-4-propan-2-ylbenzene;propane
CID 143774679
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
1-(3,4-difluorophenyl)butane-1,3-diamine
CID 116933240
2-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-ol
CID 107288624

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine (CID 116720952) is 1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine is CCOC(C(C)C)C(N)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine?
The InChIKey is HFDOJIXTPUZVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-4-17-13(8(2)3)12(16)9-5-6-10(14)11(15)7-9/h5-8,12-13H,4,16H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine?
1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine has a molecular weight of 243.30 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-amine is sourced from PubChem (CID 116720952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).