3-amino-4-fluoro-N-pent-3-ynylbenzamide

C12H13FN2O — CID 116642578

IUPAC3-amino-4-fluoro-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H13FN2O/c1-2-3-4-7-15-12(16)9-5-6-10(13)11(14)8-9/h5-6,8H,4,7,14H2,1H3,(H,15,16)
InChIKeyXFRNRJKIRTXSJC-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.55
Rot. Bonds3

About 3-amino-4-fluoro-N-pent-3-ynylbenzamide

3-amino-4-fluoro-N-pent-3-ynylbenzamide (PubChem CID 116642578) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-pent-3-ynylbenzamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-pent-3-ynylbenzamide
PubChem CID116642578
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name3-amino-4-fluoro-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H13FN2O/c1-2-3-4-7-15-12(16)9-5-6-10(13)11(14)8-9/h5-6,8H,4,7,14H2,1H3,(H,15,16)
InChIKeyXFRNRJKIRTXSJC-UHFFFAOYSA-N
XLogP1.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-4-fluoro-N-pent-3-ynylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-methyl-N-pent-3-ynylbenzamide
CID 116642528
3-amino-4-fluoro-N-octylbenzamide
CID 115565836
2,5-difluoro-N-pent-3-ynylbenzamide
CID 115977378
4-hydroxy-3-methyl-N-pent-3-ynylbenzamide
CID 104581098
4-(aminomethyl)-N-pent-3-ynylbenzamide
CID 116644093
3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 55097599
3,4-diethoxy-N-pent-3-ynylbenzamide
CID 115977163
3-amino-N-[2-(cyclopropanecarbonylamino)ethyl]-4-fluorobenzamide
CID 115738037
3-amino-4-fluorobenzohydrazide;hydrochloride
CID 131133629
3-amino-N-(2,3-dimethylbutyl)-4-fluorobenzamide
CID 64568397
3-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-fluorobenzamide
CID 43437028
3-amino-N-(2-chloroprop-2-enyl)-4-fluorobenzamide
CID 115739741

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-pent-3-ynylbenzamide?
The IUPAC name of 3-amino-4-fluoro-N-pent-3-ynylbenzamide (CID 116642578) is 3-amino-4-fluoro-N-pent-3-ynylbenzamide.
What is the SMILES notation for 3-amino-4-fluoro-N-pent-3-ynylbenzamide?
The canonical SMILES for 3-amino-4-fluoro-N-pent-3-ynylbenzamide is CC#CCCNC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-pent-3-ynylbenzamide?
The InChIKey is XFRNRJKIRTXSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-2-3-4-7-15-12(16)9-5-6-10(13)11(14)8-9/h5-6,8H,4,7,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-4-fluoro-N-pent-3-ynylbenzamide?
3-amino-4-fluoro-N-pent-3-ynylbenzamide has a molecular weight of 220.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-pent-3-ynylbenzamide is sourced from PubChem (CID 116642578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).