3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide

C14H16BrFN2O2 — CID 106547636

IUPAC3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide
SMILESO=C(CCCNC(=O)c1cccc(Br)c1F)NC1CC1
InChIInChI=1S/C14H16BrFN2O2/c15-11-4-1-3-10(13(11)16)14(20)17-8-2-5-12(19)18-9-6-7-9/h1,3-4,9H,2,5-8H2,(H,17,20)(H,18,19)
InChIKeyXBEMMPATDISBEQ-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.38
Rot. Bonds6

About 3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide

3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide (PubChem CID 106547636) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide
PubChem CID106547636
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide
SMILESO=C(CCCNC(=O)c1cccc(Br)c1F)NC1CC1
InChIInChI=1S/C14H16BrFN2O2/c15-11-4-1-3-10(13(11)16)14(20)17-8-2-5-12(19)18-9-6-7-9/h1,3-4,9H,2,5-8H2,(H,17,20)(H,18,19)
InChIKeyXBEMMPATDISBEQ-UHFFFAOYSA-N
XLogP2.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-2-fluorobenzoyl)amino]butanoic acid
CID 107948926
N-[4-(cyclopropylamino)-4-oxobutyl]naphthalene-1-carboxamide
CID 84533747
3-bromo-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbenzamide
CID 79401552
3-bromo-N-butyl-2-fluorobenzamide
CID 106544046
N-(3-amino-3-oxopropyl)-3-bromo-2-fluorobenzamide
CID 106548051
N-[4-(cyclopropylamino)-4-oxobutyl]-3-fluoropyridine-4-carboxamide
CID 115646353
3-bromo-2-fluoro-N-(6-iodohexyl)benzamide
CID 114020519
N-cyclopropyl-2,3-difluorobenzamide
CID 62648987
N-(5-amino-5-sulfanylidenepentyl)-3-bromo-2-fluorobenzamide
CID 107951242
2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid
CID 79377281
N-[4-(cyclopentylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 17487252
2-amino-N-[4-(cyclopropylamino)-4-oxobutyl]-5-methylbenzamide
CID 79386137

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide (CID 106547636) is 3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide is O=C(CCCNC(=O)c1cccc(Br)c1F)NC1CC1.
What is the InChIKey of 3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide?
The InChIKey is XBEMMPATDISBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c15-11-4-1-3-10(13(11)16)14(20)17-8-2-5-12(19)18-9-6-7-9/h1,3-4,9H,2,5-8H2,(H,17,20)(H,18,19).
What are the key properties of 3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide?
3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide has a molecular weight of 343.20 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide is sourced from PubChem (CID 106547636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).