4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide

C13H15BrFN3O2 — CID 133441266

IUPAC4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cc(Br)cc1NCCNC(=O)C1CC1
InChIInChI=1S/C13H15BrFN3O2/c14-8-5-9(15)11(12(16)19)10(6-8)17-3-4-18-13(20)7-1-2-7/h5-7,17H,1-4H2,(H2,16,19)(H,18,20)
InChIKeyFTQVZPSFJDIHNP-UHFFFAOYSA-N
MW344.18 g/mol
LogP1.63
Rot. Bonds6

About 4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide

4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide (PubChem CID 133441266) has the molecular formula C13H15BrFN3O2 and a molecular weight of 344.18 g/mol. Its IUPAC name is 4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide
PubChem CID133441266
Molecular FormulaC13H15BrFN3O2
Molecular Weight344.18 g/mol
Exact Mass343.03
IUPAC Name4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cc(Br)cc1NCCNC(=O)C1CC1
InChIInChI=1S/C13H15BrFN3O2/c14-8-5-9(15)11(12(16)19)10(6-8)17-3-4-18-13(20)7-1-2-7/h5-7,17H,1-4H2,(H2,16,19)(H,18,20)
InChIKeyFTQVZPSFJDIHNP-UHFFFAOYSA-N
XLogP1.63
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 51.63
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide?
The IUPAC name of 4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide (CID 133441266) is 4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide.
What is the SMILES notation for 4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide?
The canonical SMILES for 4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide is NC(=O)c1c(F)cc(Br)cc1NCCNC(=O)C1CC1.
What is the InChIKey of 4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide?
The InChIKey is FTQVZPSFJDIHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2/c14-8-5-9(15)11(12(16)19)10(6-8)17-3-4-18-13(20)7-1-2-7/h5-7,17H,1-4H2,(H2,16,19)(H,18,20).
What are the key properties of 4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide?
4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide has a molecular weight of 344.18 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(cyclopropanecarbonylamino)ethylamino]-6-fluorobenzamide is sourced from PubChem (CID 133441266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).