2,5-difluoro-N-pent-3-ynylbenzamide

C12H11F2NO — CID 115977378

IUPAC2,5-difluoro-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H11F2NO/c1-2-3-4-7-15-12(16)10-8-9(13)5-6-11(10)14/h5-6,8H,4,7H2,1H3,(H,15,16)
InChIKeyDEOLNFQFVPHWGA-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.11
Rot. Bonds3

About 2,5-difluoro-N-pent-3-ynylbenzamide

2,5-difluoro-N-pent-3-ynylbenzamide (PubChem CID 115977378) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 2,5-difluoro-N-pent-3-ynylbenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-pent-3-ynylbenzamide
PubChem CID115977378
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name2,5-difluoro-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H11F2NO/c1-2-3-4-7-15-12(16)10-8-9(13)5-6-11(10)14/h5-6,8H,4,7H2,1H3,(H,15,16)
InChIKeyDEOLNFQFVPHWGA-UHFFFAOYSA-N
XLogP2.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.11
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

2-(2,4-difluorophenyl)-N-pent-3-ynylacetamide
CID 104581240
2-fluoro-4-methoxy-N-pent-3-ynylbenzamide
CID 103951557
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
CID 104581167
2,5-difluoro-N-undecylbenzamide
CID 91717430
N-(3-chlorobutyl)-2,5-difluorobenzamide
CID 114301989
3-amino-4-fluoro-N-pent-3-ynylbenzamide
CID 116642578
2,5-difluoro-N-(3-iodopropyl)benzamide
CID 114504363
N-(3-chloropropyl)-2,5-difluorobenzamide
CID 43133472
2,5-difluoro-N-(4-iodobutyl)benzamide
CID 106846072
N-[2-[(2,5-difluorobenzoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 33321847
2,5-difluoro-N-pent-3-ynylbenzenesulfonamide
CID 115977957
2,4-dibromo-N-pent-3-ynylbenzamide
CID 104581244

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-pent-3-ynylbenzamide?
The IUPAC name of 2,5-difluoro-N-pent-3-ynylbenzamide (CID 115977378) is 2,5-difluoro-N-pent-3-ynylbenzamide.
What is the SMILES notation for 2,5-difluoro-N-pent-3-ynylbenzamide?
The canonical SMILES for 2,5-difluoro-N-pent-3-ynylbenzamide is CC#CCCNC(=O)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-pent-3-ynylbenzamide?
The InChIKey is DEOLNFQFVPHWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-2-3-4-7-15-12(16)10-8-9(13)5-6-11(10)14/h5-6,8H,4,7H2,1H3,(H,15,16).
What are the key properties of 2,5-difluoro-N-pent-3-ynylbenzamide?
2,5-difluoro-N-pent-3-ynylbenzamide has a molecular weight of 223.22 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-pent-3-ynylbenzamide is sourced from PubChem (CID 115977378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).