1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol

C11H14F3NO — CID 167311067

IUPAC1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)c1cccc(CN)c1F
InChIInChI=1S/C11H14F3NO/c1-10(2,16)11(13,14)8-5-3-4-7(6-15)9(8)12/h3-5,16H,6,15H2,1-2H3
InChIKeyRPLVJKILDFQPGM-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.15
Rot. Bonds3

About 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol

1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 167311067) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID167311067
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)c1cccc(CN)c1F
InChIInChI=1S/C11H14F3NO/c1-10(2,16)11(13,14)8-5-3-4-7(6-15)9(8)12/h3-5,16H,6,15H2,1-2H3
InChIKeyRPLVJKILDFQPGM-UHFFFAOYSA-N
XLogP2.15
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
CID 166073232
[3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane
CID 171513081
ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate
CID 166073143
[2-fluoro-3-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 134631455
[2-bromo-3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 70700248
1-(2,2-dimethylpropyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 121403127
(2,3-difluorophenyl)methanamine
CID 2736941
[2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid
CID 174979218
N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 162452444
1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 164873090
[2-[2-(3-fluorophenyl)propan-2-yl]phenyl]methanamine
CID 151790287
2-(2-aminoethyl)-6-(1,1-difluoroethyl)phenol
CID 84670019

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (CID 167311067) is 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol is CC(C)(O)C(F)(F)c1cccc(CN)c1F.
What is the InChIKey of 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is RPLVJKILDFQPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO/c1-10(2,16)11(13,14)8-5-3-4-7(6-15)9(8)12/h3-5,16H,6,15H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 233.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 167311067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).