methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate

C12H12FNO3 — CID 104780900

IUPACmethyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(F)c(C#CCCO)c1
InChIInChI=1S/C12H12FNO3/c1-17-12(16)14-10-5-6-11(13)9(8-10)4-2-3-7-15/h5-6,8,15H,3,7H2,1H3,(H,14,16)
InChIKeyGXSIGUNWCBVVKU-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.74
Rot. Bonds2

About methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate

methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate (PubChem CID 104780900) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate
PubChem CID104780900
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(F)c(C#CCCO)c1
InChIInChI=1S/C12H12FNO3/c1-17-12(16)14-10-5-6-11(13)9(8-10)4-2-3-7-15/h5-6,8,15H,3,7H2,1H3,(H,14,16)
InChIKeyGXSIGUNWCBVVKU-UHFFFAOYSA-N
XLogP1.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxyacetamide
CID 104780644
methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465765
ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate
CID 55201745
ethyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 104780921
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 104780641
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 104780935
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
CID 102922448
propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 112738643
2-chloro-N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]furan-3-carboxamide
CID 106688742
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 65435657
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide
CID 113452395
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2,3-dimethylbutanamide
CID 104780549

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate?
The IUPAC name of methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate (CID 104780900) is methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate?
The canonical SMILES for methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate is COC(=O)Nc1ccc(F)c(C#CCCO)c1.
What is the InChIKey of methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate?
The InChIKey is GXSIGUNWCBVVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-17-12(16)14-10-5-6-11(13)9(8-10)4-2-3-7-15/h5-6,8,15H,3,7H2,1H3,(H,14,16).
What are the key properties of methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate?
methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate has a molecular weight of 237.23 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate is sourced from PubChem (CID 104780900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).