2-butoxy-4-fluoro-1-isocyanobenzene

C11H12FNO — CID 167417934

IUPAC2-butoxy-4-fluoro-1-isocyanobenzene
SMILES[C-]#[N+]c1ccc(F)cc1OCCCC
InChIInChI=1S/C11H12FNO/c1-3-4-7-14-11-8-9(12)5-6-10(11)13-2/h5-6,8H,3-4,7H2,1H3
InChIKeyGEFYAZQYRIZUJL-UHFFFAOYSA-N
MW193.22 g/mol
LogP3.56
Rot. Bonds4

About 2-butoxy-4-fluoro-1-isocyanobenzene

2-butoxy-4-fluoro-1-isocyanobenzene (PubChem CID 167417934) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-butoxy-4-fluoro-1-isocyanobenzene.

Molecular Properties

Compound Name2-butoxy-4-fluoro-1-isocyanobenzene
PubChem CID167417934
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name2-butoxy-4-fluoro-1-isocyanobenzene
SMILES[C-]#[N+]c1ccc(F)cc1OCCCC
InChIInChI=1S/C11H12FNO/c1-3-4-7-14-11-8-9(12)5-6-10(11)13-2/h5-6,8H,3-4,7H2,1H3
InChIKeyGEFYAZQYRIZUJL-UHFFFAOYSA-N
XLogP3.56
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-difluoro-2-hexoxybenzene
CID 23437312
2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile
CID 118612758
4-fluoro-1-methoxy-2-propoxybenzene
CID 126738516
1-chloro-4-fluoro-2-octoxybenzene
CID 114264358
4-fluoro-2-octoxyaniline
CID 43128998
2-(2-butoxy-5-fluorophenyl)acetaldehyde
CID 122648996
CID 174591366
CID 174591366
2-butoxy-5-fluorobenzoyl chloride
CID 91656743
(1S)-1-(4-fluoro-2-pentoxyphenyl)ethanol
CID 78932382
4-fluoro-2-propoxybenzaldehyde
CID 74889364
(1R)-1-(2-decoxy-4-fluorophenyl)ethanamine
CID 63486431
4-fluoro-N-methyl-2-propoxybenzamide
CID 176894909

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-fluoro-1-isocyanobenzene?
The IUPAC name of 2-butoxy-4-fluoro-1-isocyanobenzene (CID 167417934) is 2-butoxy-4-fluoro-1-isocyanobenzene.
What is the SMILES notation for 2-butoxy-4-fluoro-1-isocyanobenzene?
The canonical SMILES for 2-butoxy-4-fluoro-1-isocyanobenzene is [C-]#[N+]c1ccc(F)cc1OCCCC.
What is the InChIKey of 2-butoxy-4-fluoro-1-isocyanobenzene?
The InChIKey is GEFYAZQYRIZUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-3-4-7-14-11-8-9(12)5-6-10(11)13-2/h5-6,8H,3-4,7H2,1H3.
What are the key properties of 2-butoxy-4-fluoro-1-isocyanobenzene?
2-butoxy-4-fluoro-1-isocyanobenzene has a molecular weight of 193.22 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-fluoro-1-isocyanobenzene is sourced from PubChem (CID 167417934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).