2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine

C14H19F2NO — CID 116875600

IUPAC2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine
SMILESCCC(CNC)C1(c2ccc(F)c(F)c2)COC1
InChIInChI=1S/C14H19F2NO/c1-3-10(7-17-2)14(8-18-9-14)11-4-5-12(15)13(16)6-11/h4-6,10,17H,3,7-9H2,1-2H3
InChIKeyLFADWBJXTJZXHP-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.48
Rot. Bonds5

About 2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine

2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine (PubChem CID 116875600) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine
PubChem CID116875600
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine
SMILESCCC(CNC)C1(c2ccc(F)c(F)c2)COC1
InChIInChI=1S/C14H19F2NO/c1-3-10(7-17-2)14(8-18-9-14)11-4-5-12(15)13(16)6-11/h4-6,10,17H,3,7-9H2,1-2H3
InChIKeyLFADWBJXTJZXHP-UHFFFAOYSA-N
XLogP2.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile
CID 116875499
1-[1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclopropyl]-N-methylmethanamine
CID 116874854
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile
CID 116875515
3-(3,4-difluorophenyl)oxetan-3-amine;hydrochloride
CID 137319852
3-[3-(3,4-difluorophenyl)oxetan-3-yl]-2-methylpropan-1-amine
CID 116870264
(3R)-3-(3,4-difluorophenyl)-3-methylmorpholine
CID 96905346
3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile
CID 116873358
1-(3,4-difluorophenyl)-N'-methylethane-1,2-diamine
CID 116932454
(4S)-4-(3,4-difluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728751
1-(3,4-difluorophenyl)-2-ethyl-N,N,N'-trimethylpropane-1,3-diamine
CID 116913878
2-(3,4-difluorophenoxy)-N-methylpropan-1-amine
CID 62485369
5-(3,4-difluorophenyl)-5-methyl-3-(trimethylsilylmethyl)imidazolidine-2,4-dione
CID 56529191

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine (CID 116875600) is 2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine is CCC(CNC)C1(c2ccc(F)c(F)c2)COC1.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine?
The InChIKey is LFADWBJXTJZXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-3-10(7-17-2)14(8-18-9-14)11-4-5-12(15)13(16)6-11/h4-6,10,17H,3,7-9H2,1-2H3.
What are the key properties of 2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine?
2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine has a molecular weight of 255.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 116875600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).