1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one

C12H14F3NO — CID 166073232

IUPAC1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
SMILESCC(C)C(=O)C(F)(F)c1cccc(CN)c1F
InChIInChI=1S/C12H14F3NO/c1-7(2)11(17)12(14,15)9-5-3-4-8(6-16)10(9)13/h3-5,7H,6,16H2,1-2H3
InChIKeyVNMCRBDIRUCXNS-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.60
Rot. Bonds4

About 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one

1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one (PubChem CID 166073232) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
PubChem CID166073232
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
SMILESCC(C)C(=O)C(F)(F)c1cccc(CN)c1F
InChIInChI=1S/C12H14F3NO/c1-7(2)11(17)12(14,15)9-5-3-4-8(6-16)10(9)13/h3-5,7H,6,16H2,1-2H3
InChIKeyVNMCRBDIRUCXNS-UHFFFAOYSA-N
XLogP2.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate
CID 166073143
1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 167311067
2-(3-ethyl-2-fluorophenyl)-2,2-difluoro-N,N-dimethylacetamide
CID 166147669
(2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine
CID 104867846
[2-fluoro-3-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 134631455
tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 67461831
2-[[3-(aminomethyl)-2-fluorophenyl]methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 107113368
2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N,3-dimethylbutan-2-amine
CID 107113121
ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171249008
2-[2-(aminomethyl)phenyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 81312040
(2,3-difluorophenyl)methanamine
CID 2736941

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one?
The IUPAC name of 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one (CID 166073232) is 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one?
The canonical SMILES for 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one is CC(C)C(=O)C(F)(F)c1cccc(CN)c1F.
What is the InChIKey of 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one?
The InChIKey is VNMCRBDIRUCXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-7(2)11(17)12(14,15)9-5-3-4-8(6-16)10(9)13/h3-5,7H,6,16H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one?
1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one has a molecular weight of 245.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 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-3-methylbutan-2-one is sourced from PubChem (CID 166073232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).