4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide

C12H16FN3O — CID 55101083

IUPAC4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide
SMILESNC(=O)c1ccc(NCCNC2CC2)c(F)c1
InChIInChI=1S/C12H16FN3O/c13-10-7-8(12(14)17)1-4-11(10)16-6-5-15-9-2-3-9/h1,4,7,9,15-16H,2-3,5-6H2,(H2,14,17)
InChIKeyVSPOPDUMAMCIQV-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.09
Rot. Bonds6

About 4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide

4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide (PubChem CID 55101083) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide
PubChem CID55101083
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide
SMILESNC(=O)c1ccc(NCCNC2CC2)c(F)c1
InChIInChI=1S/C12H16FN3O/c13-10-7-8(12(14)17)1-4-11(10)16-6-5-15-9-2-3-9/h1,4,7,9,15-16H,2-3,5-6H2,(H2,14,17)
InChIKeyVSPOPDUMAMCIQV-UHFFFAOYSA-N
XLogP1.09
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide?
The IUPAC name of 4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide (CID 55101083) is 4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide.
What is the SMILES notation for 4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide?
The canonical SMILES for 4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide is NC(=O)c1ccc(NCCNC2CC2)c(F)c1.
What is the InChIKey of 4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide?
The InChIKey is VSPOPDUMAMCIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c13-10-7-8(12(14)17)1-4-11(10)16-6-5-15-9-2-3-9/h1,4,7,9,15-16H,2-3,5-6H2,(H2,14,17).
What are the key properties of 4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide?
4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide has a molecular weight of 237.28 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide is sourced from PubChem (CID 55101083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).