4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol

C12H17F2NO — CID 84726135

IUPAC4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol
SMILESCC(CN)(CCc1ccc(O)cc1)C(F)F
InChIInChI=1S/C12H17F2NO/c1-12(8-15,11(13)14)7-6-9-2-4-10(16)5-3-9/h2-5,11,16H,6-8,15H2,1H3
InChIKeyUQSKKSIXQXTVHQ-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.55
Rot. Bonds5

About 4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol

4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol (PubChem CID 84726135) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol.

Molecular Properties

Compound Name4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol
PubChem CID84726135
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol
SMILESCC(CN)(CCc1ccc(O)cc1)C(F)F
InChIInChI=1S/C12H17F2NO/c1-12(8-15,11(13)14)7-6-9-2-4-10(16)5-3-9/h2-5,11,16H,6-8,15H2,1H3
InChIKeyUQSKKSIXQXTVHQ-UHFFFAOYSA-N
XLogP2.55
TPSA46.25 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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,3-difluorobutyl)phenol
CID 84660566
3-[2-(aminomethyl)-3,3-difluoro-2-methylpropyl]phenol
CID 84723725
4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol
CID 58897702
2-amino-4-(4-hydroxyphenyl)-2-methylbutanenitrile
CID 16791985
2-[4-(3,3-difluorobutyl)phenyl]ethanamine
CID 84679777
4-(4,4-dimethylpentyl)phenol
CID 20692467
4-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]phenol
CID 71156678
4-(3-amino-1-fluoro-2,2-dimethylpropyl)phenol
CID 105450734
2-benzyl-3,3-difluoro-2-methylpropan-1-amine
CID 84721110
6-amino-N-[2-(4-hydroxyphenyl)ethyl]-4,4-dimethylhexanamide
CID 65292067
4-[4-hydroxy-3-methyl-3-(methylamino)butyl]phenol
CID 61055515
3,3-dimethyl-5-(4-propylphenyl)pentan-1-amine
CID 65300566

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol?
The IUPAC name of 4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol (CID 84726135) is 4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol.
What is the SMILES notation for 4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol?
The canonical SMILES for 4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol is CC(CN)(CCc1ccc(O)cc1)C(F)F.
What is the InChIKey of 4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol?
The InChIKey is UQSKKSIXQXTVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-12(8-15,11(13)14)7-6-9-2-4-10(16)5-3-9/h2-5,11,16H,6-8,15H2,1H3.
What are the key properties of 4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol?
4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol has a molecular weight of 229.27 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-4,4-difluoro-3-methylbutyl]phenol is sourced from PubChem (CID 84726135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).