7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one

C13H17ClFNO — CID 116549930

IUPAC7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
SMILESNCCCCCC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFNO/c14-12-6-4-7-13(15)11(12)9-10(17)5-2-1-3-8-16/h4,6-7H,1-3,5,8-9,16H2
InChIKeyKABBZWLUQANMFG-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.11
Rot. Bonds7

About 7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one

7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one (PubChem CID 116549930) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one.

Molecular Properties

Compound Name7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
PubChem CID116549930
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
SMILESNCCCCCC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFNO/c14-12-6-4-7-13(15)11(12)9-10(17)5-2-1-3-8-16/h4,6-7H,1-3,5,8-9,16H2
InChIKeyKABBZWLUQANMFG-UHFFFAOYSA-N
XLogP3.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-amino-1-(2,6-difluorophenyl)hexan-2-one
CID 114935403
5-chloro-1-(2-chloro-6-fluorophenyl)pentan-2-one
CID 66044445
1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
CID 63023516
1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one
CID 63192120
6-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylhexanamide
CID 54869007
1-(2-chloro-6-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473539
1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one
CID 115345698
6-amino-1-(2-chlorophenyl)hexan-2-one
CID 116572051
4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one
CID 116605403
7-amino-1-(2-chloro-6-fluorophenyl)-5-ethylheptan-2-one
CID 116578115
5-chloro-1-(2,6-difluorophenyl)pentan-2-one
CID 114931358
5-amino-1-(2-chloro-6-fluorophenyl)-4-methylpentan-2-one
CID 116596491

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one?
The IUPAC name of 7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one (CID 116549930) is 7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one.
What is the SMILES notation for 7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one?
The canonical SMILES for 7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one is NCCCCCC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one?
The InChIKey is KABBZWLUQANMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c14-12-6-4-7-13(15)11(12)9-10(17)5-2-1-3-8-16/h4,6-7H,1-3,5,8-9,16H2.
What are the key properties of 7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one?
7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one has a molecular weight of 257.74 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one is sourced from PubChem (CID 116549930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).