3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol

C12H17F2NO — CID 111448600

IUPAC3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO/c1-8(7-16)9(2)15-6-10-5-11(13)3-4-12(10)14/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyQNVAITBFIBHZQS-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.07
Rot. Bonds5

About 3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol

3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol (PubChem CID 111448600) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol
PubChem CID111448600
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO/c1-8(7-16)9(2)15-6-10-5-11(13)3-4-12(10)14/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyQNVAITBFIBHZQS-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 103948850
4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 107453351
(2R)-2-N-[(2,5-difluorophenyl)methyl]propane-1,2-diamine
CID 104868144
(2R)-N-[(2,5-difluorophenyl)methyl]butan-2-amine
CID 93284909
3-[(3-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 111448702
[(2,5-difluorophenyl)methylamino]methanol
CID 115228968
1-(2,5-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43674183
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol
CID 111467132
2-methyl-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol
CID 111448648
2-[(2,5-difluorophenyl)methylamino]-N-methylpropanamide
CID 61057988
3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 109482052
2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol
CID 111448482

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol (CID 111448600) is 3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol is CC(CO)C(C)NCc1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol?
The InChIKey is QNVAITBFIBHZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-8(7-16)9(2)15-6-10-5-11(13)3-4-12(10)14/h3-5,8-9,15-16H,6-7H2,1-2H3.
What are the key properties of 3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol?
3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol has a molecular weight of 229.27 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 111448600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).