2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol

C12H17F2NO — CID 115250646

IUPAC2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol
SMILESCCC(CO)CN(C)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO/c1-3-9(8-16)7-15(2)12-6-10(13)4-5-11(12)14/h4-6,9,16H,3,7-8H2,1-2H3
InChIKeySQLQLZOWYYYSSU-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.42
Rot. Bonds5

About 2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol

2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol (PubChem CID 115250646) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol.

Molecular Properties

Compound Name2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol
PubChem CID115250646
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol
SMILESCCC(CO)CN(C)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO/c1-3-9(8-16)7-15(2)12-6-10(13)4-5-11(12)14/h4-6,9,16H,3,7-8H2,1-2H3
InChIKeySQLQLZOWYYYSSU-UHFFFAOYSA-N
XLogP2.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-fluoro-N-methylanilino)methyl]butan-1-ol
CID 115250709
2-[[(3,4-difluorophenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250906
N-(2,5-difluorophenyl)-2-(hydroxymethyl)-N-methylbutanamide
CID 115186450
(2,5-difluoro-N-methylanilino)methanethiol
CID 115227749
2-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250941
2-[(2,4-difluoro-N-methylanilino)methyl]-3-methylbutan-1-ol
CID 115251960
2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]butan-1-ol
CID 115251116
2,5-difluoro-N-(hydrazinylmethyl)-N-methylaniline
CID 115260602
2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol
CID 115250682
2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol
CID 115250718
5-chloro-N-ethyl-2-fluoro-N-methylaniline
CID 115259333
2-[[(2,4-difluorophenyl)methylamino]methyl]butan-1-ol
CID 115250791

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol?
The IUPAC name of 2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol (CID 115250646) is 2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol.
What is the SMILES notation for 2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol?
The canonical SMILES for 2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol is CCC(CO)CN(C)c1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol?
The InChIKey is SQLQLZOWYYYSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-3-9(8-16)7-15(2)12-6-10(13)4-5-11(12)14/h4-6,9,16H,3,7-8H2,1-2H3.
What are the key properties of 2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol?
2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol has a molecular weight of 229.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol is sourced from PubChem (CID 115250646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).