5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one

C16H23ClFNO — CID 103042575

IUPAC5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one
SMILESCC(C)C(CCN)CCC(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H23ClFNO/c1-11(2)13(7-8-19)4-5-14(20)9-12-3-6-16(18)15(17)10-12/h3,6,10-11,13H,4-5,7-9,19H2,1-2H3
InChIKeyQNVYRTUFGFKJTO-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.99
Rot. Bonds8

About 5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one

5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one (PubChem CID 103042575) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one
PubChem CID103042575
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC Name5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one
SMILESCC(C)C(CCN)CCC(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H23ClFNO/c1-11(2)13(7-8-19)4-5-14(20)9-12-3-6-16(18)15(17)10-12/h3,6,10-11,13H,4-5,7-9,19H2,1-2H3
InChIKeyQNVYRTUFGFKJTO-UHFFFAOYSA-N
XLogP3.99
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-aminoethyl)-6-methyl-1-(3-methylphenyl)heptan-2-one
CID 116577951
7-amino-1-(3,4-difluorophenyl)-5-methylheptan-2-one
CID 116581720
3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
CID 103042495
6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one
CID 116607655
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one
CID 103039327
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide
CID 110790499
6-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116607435
5-amino-1-(2,4-dichlorophenyl)hexan-2-one
CID 116571543
1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one
CID 103042772
1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103039378

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one?
The IUPAC name of 5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one (CID 103042575) is 5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one?
The canonical SMILES for 5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one is CC(C)C(CCN)CCC(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one?
The InChIKey is QNVYRTUFGFKJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-11(2)13(7-8-19)4-5-14(20)9-12-3-6-16(18)15(17)10-12/h3,6,10-11,13H,4-5,7-9,19H2,1-2H3.
What are the key properties of 5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one?
5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one has a molecular weight of 299.82 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one is sourced from PubChem (CID 103042575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).