3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol

C12H17F2NO2 — CID 112629952

IUPAC3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol
SMILESCOCC(N)CC(O)c1cc(F)c(C)cc1F
InChIInChI=1S/C12H17F2NO2/c1-7-3-11(14)9(5-10(7)13)12(16)4-8(15)6-17-2/h3,5,8,12,16H,4,6,15H2,1-2H3
InChIKeyUWZZQVGICQHNIJ-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.67
Rot. Bonds5

About 3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol

3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol (PubChem CID 112629952) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol
PubChem CID112629952
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol
SMILESCOCC(N)CC(O)c1cc(F)c(C)cc1F
InChIInChI=1S/C12H17F2NO2/c1-7-3-11(14)9(5-10(7)13)12(16)4-8(15)6-17-2/h3,5,8,12,16H,4,6,15H2,1-2H3
InChIKeyUWZZQVGICQHNIJ-UHFFFAOYSA-N
XLogP1.67
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-amino-1-(2,5-difluoro-4-methylphenyl)ethanol
CID 83001188
1-(4-chloro-2,5-difluorophenyl)-2-methoxyethanol
CID 115819128
3-amino-1-(2,5-dimethoxyphenyl)-4-methoxybutan-1-ol
CID 112629921
1-(2,5-difluoro-4-methylphenyl)-2-(1-methoxycyclobutyl)ethanol
CID 103557600
(1S)-1-(2,4-difluoro-5-methylphenyl)propan-1-ol
CID 82759417
2-amino-1-(5-fluoro-2,4-dimethylphenyl)ethanol
CID 84769063
methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate
CID 124636879
3-amino-4-methoxy-1-phenylbutan-1-ol
CID 112704167
1-(2,4-difluoro-5-methylphenyl)-3-methylhexan-1-ol
CID 115788963
3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol
CID 112629915
3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol
CID 112629887
(1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol
CID 165351519

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol?
The IUPAC name of 3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol (CID 112629952) is 3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol.
What is the SMILES notation for 3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol?
The canonical SMILES for 3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol is COCC(N)CC(O)c1cc(F)c(C)cc1F.
What is the InChIKey of 3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol?
The InChIKey is UWZZQVGICQHNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-7-3-11(14)9(5-10(7)13)12(16)4-8(15)6-17-2/h3,5,8,12,16H,4,6,15H2,1-2H3.
What are the key properties of 3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol?
3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol has a molecular weight of 245.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,5-difluoro-4-methylphenyl)-4-methoxybutan-1-ol is sourced from PubChem (CID 112629952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).