2-(4-fluoro-3-isocyanophenyl)acetic acid

C9H6FNO2 — CID 58834662

IUPAC2-(4-fluoro-3-isocyanophenyl)acetic acid
SMILES[C-]#[N+]c1cc(CC(=O)O)ccc1F
InChIInChI=1S/C9H6FNO2/c1-11-8-4-6(5-9(12)13)2-3-7(8)10/h2-4H,5H2,(H,12,13)
InChIKeyDYJIIZXXLCMHQQ-UHFFFAOYSA-N
MW179.15 g/mol
LogP2.00
Rot. Bonds2

About 2-(4-fluoro-3-isocyanophenyl)acetic acid

2-(4-fluoro-3-isocyanophenyl)acetic acid (PubChem CID 58834662) has the molecular formula C9H6FNO2 and a molecular weight of 179.15 g/mol. Its IUPAC name is 2-(4-fluoro-3-isocyanophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-3-isocyanophenyl)acetic acid
PubChem CID58834662
Molecular FormulaC9H6FNO2
Molecular Weight179.15 g/mol
Exact Mass179.04
IUPAC Name2-(4-fluoro-3-isocyanophenyl)acetic acid
SMILES[C-]#[N+]c1cc(CC(=O)O)ccc1F
InChIInChI=1S/C9H6FNO2/c1-11-8-4-6(5-9(12)13)2-3-7(8)10/h2-4H,5H2,(H,12,13)
InChIKeyDYJIIZXXLCMHQQ-UHFFFAOYSA-N
XLogP2.00
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1-fluoro-2-isocyanobenzene
CID 159739058
2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
CID 99769915
1-fluoro-2-isocyano-4-(2-methylpropyl)benzene
CID 59379768
2-(2-isocyanophenyl)acetic acid
CID 53443625
2-[3-(2,3-difluorophenyl)-4-fluorophenyl]acetic acid
CID 134630574
2-(4-fluoro-3-pyridin-4-ylphenyl)acetic acid
CID 46315783
2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]acetic acid
CID 91883083
2-[3-fluoro-4-(2-methoxyethoxy)phenyl]acetic acid
CID 154827727
2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid
CID 170487423
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
2-[3-(2,3-dichlorophenyl)-4-fluorophenyl]acetic acid
CID 118852499
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-isocyanophenyl)acetic acid?
The IUPAC name of 2-(4-fluoro-3-isocyanophenyl)acetic acid (CID 58834662) is 2-(4-fluoro-3-isocyanophenyl)acetic acid.
What is the SMILES notation for 2-(4-fluoro-3-isocyanophenyl)acetic acid?
The canonical SMILES for 2-(4-fluoro-3-isocyanophenyl)acetic acid is [C-]#[N+]c1cc(CC(=O)O)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-isocyanophenyl)acetic acid?
The InChIKey is DYJIIZXXLCMHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2/c1-11-8-4-6(5-9(12)13)2-3-7(8)10/h2-4H,5H2,(H,12,13).
What are the key properties of 2-(4-fluoro-3-isocyanophenyl)acetic acid?
2-(4-fluoro-3-isocyanophenyl)acetic acid has a molecular weight of 179.15 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-isocyanophenyl)acetic acid is sourced from PubChem (CID 58834662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).