1-(4-fluorophenyl)-3-pent-3-ynylurea

C12H13FN2O — CID 115976943

IUPAC1-(4-fluorophenyl)-3-pent-3-ynylurea
SMILESCC#CCCNC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H13FN2O/c1-2-3-4-9-14-12(16)15-11-7-5-10(13)6-8-11/h5-8H,4,9H2,1H3,(H2,14,15,16)
InChIKeyKHHULPUYTMHXPT-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.36
Rot. Bonds3

About 1-(4-fluorophenyl)-3-pent-3-ynylurea

1-(4-fluorophenyl)-3-pent-3-ynylurea (PubChem CID 115976943) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-pent-3-ynylurea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-pent-3-ynylurea
PubChem CID115976943
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name1-(4-fluorophenyl)-3-pent-3-ynylurea
SMILESCC#CCCNC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H13FN2O/c1-2-3-4-9-14-12(16)15-11-7-5-10(13)6-8-11/h5-8H,4,9H2,1H3,(H2,14,15,16)
InChIKeyKHHULPUYTMHXPT-UHFFFAOYSA-N
XLogP2.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
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

1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea
CID 115976976
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid
CID 116644726
1-(4-fluorophenyl)-3-(2-methylpropyl)urea
CID 17390126
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
2-(2,4-difluorophenyl)-N-pent-3-ynylacetamide
CID 104581240
N-[4-[2-(4-fluorophenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 52595243
1-methyl-3-pent-3-ynylurea
CID 116645214
2-[(4-fluorophenyl)carbamoylamino]-N,N-dimethylacetamide
CID 27868583
1-(4-fluorophenyl)-3-[(1-hydroxy-4-methylcyclohexyl)methyl]urea
CID 65121668
1-[2-(2-aminophenoxy)ethyl]-3-(4-fluorophenyl)urea
CID 61031635
1-[2-(4-fluorophenyl)ethyl]-3-(4-iodophenyl)urea
CID 47154313

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-pent-3-ynylurea?
The IUPAC name of 1-(4-fluorophenyl)-3-pent-3-ynylurea (CID 115976943) is 1-(4-fluorophenyl)-3-pent-3-ynylurea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-pent-3-ynylurea?
The canonical SMILES for 1-(4-fluorophenyl)-3-pent-3-ynylurea is CC#CCCNC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-pent-3-ynylurea?
The InChIKey is KHHULPUYTMHXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-2-3-4-9-14-12(16)15-11-7-5-10(13)6-8-11/h5-8H,4,9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(4-fluorophenyl)-3-pent-3-ynylurea?
1-(4-fluorophenyl)-3-pent-3-ynylurea has a molecular weight of 220.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-pent-3-ynylurea is sourced from PubChem (CID 115976943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).