3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one

C13H17ClFNO — CID 116574566

IUPAC3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one
SMILESCCCC(CN)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO/c1-2-3-10(8-16)13(17)6-9-4-5-11(15)7-12(9)14/h4-5,7,10H,2-3,6,8,16H2,1H3
InChIKeyRBWPEFPSESLJRL-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.97
Rot. Bonds6

About 3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one

3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one (PubChem CID 116574566) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one
PubChem CID116574566
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one
SMILESCCCC(CN)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO/c1-2-3-10(8-16)13(17)6-9-4-5-11(15)7-12(9)14/h4-5,7,10H,2-3,6,8,16H2,1H3
InChIKeyRBWPEFPSESLJRL-UHFFFAOYSA-N
XLogP2.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-1-(5-fluoro-2-methylphenyl)hexan-2-one
CID 105376591
ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63038093
1-(2-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 63717028
ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate
CID 63037743
3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one
CID 116574562
2-(aminomethyl)-N-(2-chloro-5-fluorophenyl)pentanamide
CID 107528482
3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611484
1-(2-chloro-4-fluorophenyl)pentan-2-ol
CID 62607073
(2S)-1-(2-chloro-4-fluorophenyl)pentan-2-ol
CID 94505356
7-amino-1-(2-chloro-4-fluorophenyl)-5-ethylheptan-2-one
CID 116578233
3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one
CID 116574564
3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116597817

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one (CID 116574566) is 3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one is CCCC(CN)C(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one?
The InChIKey is RBWPEFPSESLJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-2-3-10(8-16)13(17)6-9-4-5-11(15)7-12(9)14/h4-5,7,10H,2-3,6,8,16H2,1H3.
What are the key properties of 3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one?
3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one has a molecular weight of 257.74 g/mol, XLogP of 2.97, 6 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-4-fluorophenyl)hexan-2-one is sourced from PubChem (CID 116574566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).