4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one

C15H21ClFNO — CID 114013173

IUPAC4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one
SMILESCC(C)CC(CN)CC(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H21ClFNO/c1-10(2)5-12(9-18)7-13(19)6-11-3-4-14(16)15(17)8-11/h3-4,8,10,12H,5-7,9,18H2,1-2H3
InChIKeyUDHFJGVBZOBOCL-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.60
Rot. Bonds7

About 4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one

4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one (PubChem CID 114013173) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one
PubChem CID114013173
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one
SMILESCC(C)CC(CN)CC(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H21ClFNO/c1-10(2)5-12(9-18)7-13(19)6-11-3-4-14(16)15(17)8-11/h3-4,8,10,12H,5-7,9,18H2,1-2H3
InChIKeyUDHFJGVBZOBOCL-UHFFFAOYSA-N
XLogP3.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one
CID 107889925
2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
CID 107883000
1-(4-chloro-3-fluorophenyl)-3-hydroxypentan-2-one
CID 107884157
1-(4-chloro-3-fluorophenyl)-3,3-difluorobutan-2-one
CID 130985316
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
N-(2-aminoethyl)-2-(4-chloro-3-fluorophenyl)acetamide
CID 110832954
4-amino-1-(4-chloro-3-fluorophenyl)-3-phenylbutan-2-one
CID 107889994
1-(4-chloro-3-fluorophenyl)-3-(2,5-dimethylphenyl)propan-2-one
CID 107890911
3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one
CID 107890466
4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one
CID 116577024
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one
CID 59670696
1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one
CID 107883978

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one?
The IUPAC name of 4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one (CID 114013173) is 4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one is CC(C)CC(CN)CC(=O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one?
The InChIKey is UDHFJGVBZOBOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-10(2)5-12(9-18)7-13(19)6-11-3-4-14(16)15(17)8-11/h3-4,8,10,12H,5-7,9,18H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one?
4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one has a molecular weight of 285.79 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one is sourced from PubChem (CID 114013173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).