[4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid

C15H10FNO2 — CID 151667979

IUPAC[4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(F)cc1C#Cc1ccccc1
InChIInChI=1S/C15H10FNO2/c16-13-8-9-14(17-15(18)19)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,17H,(H,18,19)
InChIKeyQXXWHOYZQVUAAI-UHFFFAOYSA-N
MW255.25 g/mol
LogP3.32
Rot. Bonds1

About [4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid

[4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid (PubChem CID 151667979) has the molecular formula C15H10FNO2 and a molecular weight of 255.25 g/mol. Its IUPAC name is [4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid
PubChem CID151667979
Molecular FormulaC15H10FNO2
Molecular Weight255.25 g/mol
Exact Mass255.07
IUPAC Name[4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(F)cc1C#Cc1ccccc1
InChIInChI=1S/C15H10FNO2/c16-13-8-9-14(17-15(18)19)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,17H,(H,18,19)
InChIKeyQXXWHOYZQVUAAI-UHFFFAOYSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide
CID 24534991
(2-amino-4-fluorophenyl)carbamic acid
CID 22318019
5-fluoro-2-(2-phenylethynyl)benzaldehyde
CID 46237651
[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea
CID 168533519
[2-(4-cyanophenyl)-4-fluorophenyl]carbamic acid
CID 138680014
N-(2-cyano-4-fluorophenyl)-2-phenacylsulfanylacetamide
CID 91662349
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid
CID 152753066
N-(2-cyano-4-fluorophenyl)-2-(2-methylphenyl)acetamide
CID 79955008
N-(2-cyano-4-fluorophenyl)-1-phenylcyclopropane-1-carboxamide
CID 82683758
methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate
CID 60814781
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 60804187
(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid?
The IUPAC name of [4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid (CID 151667979) is [4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid.
What is the SMILES notation for [4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid?
The canonical SMILES for [4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid is O=C(O)Nc1ccc(F)cc1C#Cc1ccccc1.
What is the InChIKey of [4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid?
The InChIKey is QXXWHOYZQVUAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2/c16-13-8-9-14(17-15(18)19)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,17H,(H,18,19).
What are the key properties of [4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid?
[4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid has a molecular weight of 255.25 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid is sourced from PubChem (CID 151667979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).