3-bromo-5-fluoro-N-pent-4-ynylbenzamide

C12H11BrFNO — CID 103708770

IUPAC3-bromo-5-fluoro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C12H11BrFNO/c1-2-3-4-5-15-12(16)9-6-10(13)8-11(14)7-9/h1,6-8H,3-5H2,(H,15,16)
InChIKeyUNHFAAYSYLMIPV-UHFFFAOYSA-N
MW284.13 g/mol
LogP2.73
Rot. Bonds4

About 3-bromo-5-fluoro-N-pent-4-ynylbenzamide

3-bromo-5-fluoro-N-pent-4-ynylbenzamide (PubChem CID 103708770) has the molecular formula C12H11BrFNO and a molecular weight of 284.13 g/mol. Its IUPAC name is 3-bromo-5-fluoro-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name3-bromo-5-fluoro-N-pent-4-ynylbenzamide
PubChem CID103708770
Molecular FormulaC12H11BrFNO
Molecular Weight284.13 g/mol
Exact Mass283.00
IUPAC Name3-bromo-5-fluoro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C12H11BrFNO/c1-2-3-4-5-15-12(16)9-6-10(13)8-11(14)7-9/h1,6-8H,3-5H2,(H,15,16)
InChIKeyUNHFAAYSYLMIPV-UHFFFAOYSA-N
XLogP2.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trifluoro-N-pent-4-ynylbenzamide
CID 103708893
3-bromo-5-chloro-N-hex-5-ynylbenzamide
CID 103827024
3-bromo-N-hex-5-ynyl-5-nitrobenzamide
CID 113267943
5-bromo-N-pent-4-ynylpyridine-3-carboxamide
CID 103709015
3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide
CID 43596337
3-bromo-5-fluoro-N-(3-hydroxypentyl)benzamide
CID 113259409
3-bromo-5-fluoro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443290
5-fluoro-2-methyl-N-pent-4-ynylbenzamide
CID 103708979
4-bromo-3-methyl-N-pent-4-ynylbenzamide
CID 103855215
2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242061
3-fluoro-4-nitro-N-pent-4-ynylbenzamide
CID 103708940
3-bromo-N-[2-(4-chlorophenyl)ethyl]-5-fluorobenzamide
CID 55704215

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-N-pent-4-ynylbenzamide?
The IUPAC name of 3-bromo-5-fluoro-N-pent-4-ynylbenzamide (CID 103708770) is 3-bromo-5-fluoro-N-pent-4-ynylbenzamide.
What is the SMILES notation for 3-bromo-5-fluoro-N-pent-4-ynylbenzamide?
The canonical SMILES for 3-bromo-5-fluoro-N-pent-4-ynylbenzamide is C#CCCCNC(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-5-fluoro-N-pent-4-ynylbenzamide?
The InChIKey is UNHFAAYSYLMIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO/c1-2-3-4-5-15-12(16)9-6-10(13)8-11(14)7-9/h1,6-8H,3-5H2,(H,15,16).
What are the key properties of 3-bromo-5-fluoro-N-pent-4-ynylbenzamide?
3-bromo-5-fluoro-N-pent-4-ynylbenzamide has a molecular weight of 284.13 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-N-pent-4-ynylbenzamide is sourced from PubChem (CID 103708770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).