3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide

C13H16BrFN2O — CID 43596337

IUPAC3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide
SMILESO=C(NCCCNC1CC1)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H16BrFN2O/c14-10-6-9(7-11(15)8-10)13(18)17-5-1-4-16-12-2-3-12/h6-8,12,16H,1-5H2,(H,17,18)
InChIKeyUEHZQPSAQAWUBA-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.46
Rot. Bonds6

About 3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide

3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide (PubChem CID 43596337) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide
PubChem CID43596337
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide
SMILESO=C(NCCCNC1CC1)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H16BrFN2O/c14-10-6-9(7-11(15)8-10)13(18)17-5-1-4-16-12-2-3-12/h6-8,12,16H,1-5H2,(H,17,18)
InChIKeyUEHZQPSAQAWUBA-UHFFFAOYSA-N
XLogP2.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.46
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

2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide
CID 43596377
N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide
CID 43596480
3-bromo-5-fluoro-N-pent-4-ynylbenzamide
CID 103708770
3-bromo-5-fluoro-N-(3-piperidin-4-yloxypropyl)benzamide
CID 63870959
5-bromo-2-chloro-N-[3-(cyclopropylamino)propyl]benzamide
CID 43596539
3-bromo-5-fluoro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443290
5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
CID 114032603
4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide
CID 107024007
2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242061
3-bromo-N-[(4-chlorocyclohexyl)methyl]-5-fluorobenzamide
CID 106133673
4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43596530
3-bromo-N-[2-(cyclohexylamino)-2-oxoethyl]-5-fluorobenzamide
CID 110625264

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide (CID 43596337) is 3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide is O=C(NCCCNC1CC1)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide?
The InChIKey is UEHZQPSAQAWUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c14-10-6-9(7-11(15)8-10)13(18)17-5-1-4-16-12-2-3-12/h6-8,12,16H,1-5H2,(H,17,18).
What are the key properties of 3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide?
3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide has a molecular weight of 315.19 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide is sourced from PubChem (CID 43596337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).