3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one

C12H15ClFNO — CID 116575236

IUPAC3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
SMILESCCC(CN)C(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFNO/c1-2-8(7-15)11(16)6-9-4-3-5-10(14)12(9)13/h3-5,8H,2,6-7,15H2,1H3
InChIKeyQCFCUUGEIKRJPI-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.58
Rot. Bonds5

About 3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one

3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one (PubChem CID 116575236) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
PubChem CID116575236
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
SMILESCCC(CN)C(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFNO/c1-2-8(7-15)11(16)6-9-4-3-5-10(14)12(9)13/h3-5,8H,2,6-7,15H2,1H3
InChIKeyQCFCUUGEIKRJPI-UHFFFAOYSA-N
XLogP2.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-3-fluorophenyl)-3-phenylpentan-2-one
CID 115797326
4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one
CID 116567097
1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115797412
1-(3-chloro-2-fluorophenyl)-3-ethylpentan-2-one
CID 82801918
3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one
CID 116574562
3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one
CID 116575083
1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785522
1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 112652607
3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one
CID 116590457
5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one
CID 116582948
1-amino-3-(2-chloro-3-fluorophenyl)propan-2-ol
CID 112653165
2-(2-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanone
CID 112653372

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one (CID 116575236) is 3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one is CCC(CN)C(=O)Cc1cccc(F)c1Cl.
What is the InChIKey of 3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one?
The InChIKey is QCFCUUGEIKRJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-2-8(7-15)11(16)6-9-4-3-5-10(14)12(9)13/h3-5,8H,2,6-7,15H2,1H3.
What are the key properties of 3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one?
3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one has a molecular weight of 243.71 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one is sourced from PubChem (CID 116575236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).