7-(dimethylamino)-4,4-difluorohept-2-enoic acid

C9H15F2NO2 — CID 73437210

IUPAC7-(dimethylamino)-4,4-difluorohept-2-enoic acid
SMILESCN(C)CCCC(F)(F)C=CC(=O)O
InChIInChI=1S/C9H15F2NO2/c1-12(2)7-3-5-9(10,11)6-4-8(13)14/h4,6H,3,5,7H2,1-2H3,(H,13,14)
InChIKeyQHFKHIQMXKHBKV-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.60
Rot. Bonds6

About 7-(dimethylamino)-4,4-difluorohept-2-enoic acid

7-(dimethylamino)-4,4-difluorohept-2-enoic acid (PubChem CID 73437210) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 7-(dimethylamino)-4,4-difluorohept-2-enoic acid.

Molecular Properties

Compound Name7-(dimethylamino)-4,4-difluorohept-2-enoic acid
PubChem CID73437210
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name7-(dimethylamino)-4,4-difluorohept-2-enoic acid
SMILESCN(C)CCCC(F)(F)C=CC(=O)O
InChIInChI=1S/C9H15F2NO2/c1-12(2)7-3-5-9(10,11)6-4-8(13)14/h4,6H,3,5,7H2,1-2H3,(H,13,14)
InChIKeyQHFKHIQMXKHBKV-UHFFFAOYSA-N
XLogP1.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-4,4-difluorohept-2-enoic acid?
The IUPAC name of 7-(dimethylamino)-4,4-difluorohept-2-enoic acid (CID 73437210) is 7-(dimethylamino)-4,4-difluorohept-2-enoic acid.
What is the SMILES notation for 7-(dimethylamino)-4,4-difluorohept-2-enoic acid?
The canonical SMILES for 7-(dimethylamino)-4,4-difluorohept-2-enoic acid is CN(C)CCCC(F)(F)C=CC(=O)O.
What is the InChIKey of 7-(dimethylamino)-4,4-difluorohept-2-enoic acid?
The InChIKey is QHFKHIQMXKHBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-12(2)7-3-5-9(10,11)6-4-8(13)14/h4,6H,3,5,7H2,1-2H3,(H,13,14).
What are the key properties of 7-(dimethylamino)-4,4-difluorohept-2-enoic acid?
7-(dimethylamino)-4,4-difluorohept-2-enoic acid has a molecular weight of 207.22 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-4,4-difluorohept-2-enoic acid is sourced from PubChem (CID 73437210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).