7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one

C13H16ClF2NO — CID 114275318

IUPAC7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one
SMILESNCCCCCCC(=O)c1c(Cl)ccc(F)c1F
InChIInChI=1S/C13H16ClF2NO/c14-9-6-7-10(15)13(16)12(9)11(18)5-3-1-2-4-8-17/h6-7H,1-5,8,17H2
InChIKeyRWAQLXGMIDRNID-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.71
Rot. Bonds7

About 7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one

7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one (PubChem CID 114275318) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is 7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one
PubChem CID114275318
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one
SMILESNCCCCCCC(=O)c1c(Cl)ccc(F)c1F
InChIInChI=1S/C13H16ClF2NO/c14-9-6-7-10(15)13(16)12(9)11(18)5-3-1-2-4-8-17/h6-7H,1-5,8,17H2
InChIKeyRWAQLXGMIDRNID-UHFFFAOYSA-N
XLogP3.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

7-amino-1-(2,5-dichlorophenyl)heptan-1-one
CID 116551494
5-amino-1-(2-chloro-5-fluorophenyl)pentan-1-one
CID 105396458
6-chloro-2,3-difluorobenzoyl chloride
CID 50998364
6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid
CID 24727139
7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one
CID 107514831
1-(6-chloro-2,3-difluorophenyl)-2,2-difluoroethanone
CID 130512059
6-amino-N-(2,5-dichlorophenyl)hexanamide
CID 24694210
7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561224
7-amino-1-(2,4-dichlorophenyl)heptan-2-one
CID 116549900
7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
CID 116549930
6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide
CID 110482622
6-bromo-1-(2,6-dichlorophenyl)hexan-1-one
CID 146009476

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one?
The IUPAC name of 7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one (CID 114275318) is 7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one?
The canonical SMILES for 7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one is NCCCCCCC(=O)c1c(Cl)ccc(F)c1F.
What is the InChIKey of 7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one?
The InChIKey is RWAQLXGMIDRNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c14-9-6-7-10(15)13(16)12(9)11(18)5-3-1-2-4-8-17/h6-7H,1-5,8,17H2.
What are the key properties of 7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one?
7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one has a molecular weight of 275.73 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one is sourced from PubChem (CID 114275318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).