[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea

C12H13FN2O2 — CID 54967183

IUPAC[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea
SMILESNC(=O)NCc1cc(C#CCCO)ccc1F
InChIInChI=1S/C12H13FN2O2/c13-11-5-4-9(3-1-2-6-16)7-10(11)8-15-12(14)17/h4-5,7,16H,2,6,8H2,(H3,14,15,17)
InChIKeyHVILAFKTIXKZDK-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.73
Rot. Bonds3

About [2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea

[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea (PubChem CID 54967183) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is [2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea.

Molecular Properties

Compound Name[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea
PubChem CID54967183
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea
SMILESNC(=O)NCc1cc(C#CCCO)ccc1F
InChIInChI=1S/C12H13FN2O2/c13-11-5-4-9(3-1-2-6-16)7-10(11)8-15-12(14)17/h4-5,7,16H,2,6,8H2,(H3,14,15,17)
InChIKeyHVILAFKTIXKZDK-UHFFFAOYSA-N
XLogP0.73
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclobutyl-N-[[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]acetamide
CID 103165231
2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60816903
N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60821595
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]cyclopropanecarboxamide
CID 54966575
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 62678820
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520934
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121304
2-[(2,5-difluorophenyl)methylamino]ethylurea
CID 83111439
5-chloro-N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide
CID 62277847
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 60803530
N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 83114949

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea?
The IUPAC name of [2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea (CID 54967183) is [2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea.
What is the SMILES notation for [2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea?
The canonical SMILES for [2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea is NC(=O)NCc1cc(C#CCCO)ccc1F.
What is the InChIKey of [2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea?
The InChIKey is HVILAFKTIXKZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c13-11-5-4-9(3-1-2-6-16)7-10(11)8-15-12(14)17/h4-5,7,16H,2,6,8H2,(H3,14,15,17).
What are the key properties of [2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea?
[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea has a molecular weight of 236.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea is sourced from PubChem (CID 54967183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).