2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol

C12H17F2NO — CID 116959875

IUPAC2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol
SMILESCCC(CO)C(NC)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO/c1-3-8(7-16)12(15-2)10-6-9(13)4-5-11(10)14/h4-6,8,12,15-16H,3,7H2,1-2H3
InChIKeyBQULAEOYFBTFTC-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.24
Rot. Bonds5

About 2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol

2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol (PubChem CID 116959875) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol
PubChem CID116959875
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol
SMILESCCC(CO)C(NC)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO/c1-3-8(7-16)12(15-2)10-6-9(13)4-5-11(10)14/h4-6,8,12,15-16H,3,7H2,1-2H3
InChIKeyBQULAEOYFBTFTC-UHFFFAOYSA-N
XLogP2.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-N-methyl-1-(2,4,5-trifluorophenyl)butan-1-amine
CID 103302248
1-(2-chloro-5-fluorophenyl)-2-ethyl-N-methylbutan-1-amine
CID 105397290
1-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-ethylpentan-2-ol
CID 106285464
(2R)-2-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]propan-1-ol
CID 93082624
1-(2,5-difluorophenyl)-2-(methylamino)ethanol
CID 60904118
2-(2,5-difluorophenyl)pentan-3-ol
CID 79299015
2-(2,5-difluorophenyl)-N,3-dimethylbutan-1-amine
CID 83835356
4-(2,5-difluorophenyl)-N-methylpentan-2-amine
CID 64720969
1-(2,5-difluorophenyl)-N,3-dimethylbutan-1-amine
CID 43482933
1-(2,5-difluorophenyl)-2-(4-ethylphenyl)-N-methylethanamine
CID 63673272
1-(2,5-difluorophenyl)-N,3-dimethylbut-3-en-1-amine
CID 79184848
1-(2,5-difluorophenyl)-1-hydrazinyl-N-methylmethanamine
CID 116961736

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol?
The IUPAC name of 2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol (CID 116959875) is 2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol.
What is the SMILES notation for 2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol?
The canonical SMILES for 2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol is CCC(CO)C(NC)c1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol?
The InChIKey is BQULAEOYFBTFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-3-8(7-16)12(15-2)10-6-9(13)4-5-11(10)14/h4-6,8,12,15-16H,3,7H2,1-2H3.
What are the key properties of 2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol?
2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol has a molecular weight of 229.27 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)-(methylamino)methyl]butan-1-ol is sourced from PubChem (CID 116959875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).