1-fluoro-2-isocyano-4-(2-methylpropyl)benzene

C11H12FN — CID 59379768

IUPAC1-fluoro-2-isocyano-4-(2-methylpropyl)benzene
SMILES[C-]#[N+]c1cc(CC(C)C)ccc1F
InChIInChI=1S/C11H12FN/c1-8(2)6-9-4-5-10(12)11(7-9)13-3/h4-5,7-8H,6H2,1-2H3
InChIKeyUBNBJZVGJBLWPS-UHFFFAOYSA-N
MW177.22 g/mol
LogP3.57
Rot. Bonds2

About 1-fluoro-2-isocyano-4-(2-methylpropyl)benzene

1-fluoro-2-isocyano-4-(2-methylpropyl)benzene (PubChem CID 59379768) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 1-fluoro-2-isocyano-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-isocyano-4-(2-methylpropyl)benzene
PubChem CID59379768
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name1-fluoro-2-isocyano-4-(2-methylpropyl)benzene
SMILES[C-]#[N+]c1cc(CC(C)C)ccc1F
InChIInChI=1S/C11H12FN/c1-8(2)6-9-4-5-10(12)11(7-9)13-3/h4-5,7-8H,6H2,1-2H3
InChIKeyUBNBJZVGJBLWPS-UHFFFAOYSA-N
XLogP3.57
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401
2-(4-fluoro-3-isocyanophenyl)acetic acid
CID 58834662
2-tert-butyl-1-fluoro-4-(2-methylpropyl)benzene
CID 139403851
[2-fluoro-4-(2-methylpropyl)phenyl]methanamine
CID 63887126
1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene)
CID 158696321
2-fluoro-4-(2-methylpropyl)-1-propylbenzene
CID 58333438
1,2-difluoro-4-(2-isocyanobutyl)benzene
CID 176776859
N-[[2-fluoro-5-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63887724
2-fluoro-N-methyl-4-(2-methylpropyl)-N-propan-2-ylaniline
CID 155088151
2-fluoro-5-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423882
1,3,5-trifluoro-2-[4-(2-methylpropyl)phenoxy]benzene
CID 178142552

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-isocyano-4-(2-methylpropyl)benzene?
The IUPAC name of 1-fluoro-2-isocyano-4-(2-methylpropyl)benzene (CID 59379768) is 1-fluoro-2-isocyano-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-fluoro-2-isocyano-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-fluoro-2-isocyano-4-(2-methylpropyl)benzene is [C-]#[N+]c1cc(CC(C)C)ccc1F.
What is the InChIKey of 1-fluoro-2-isocyano-4-(2-methylpropyl)benzene?
The InChIKey is UBNBJZVGJBLWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-8(2)6-9-4-5-10(12)11(7-9)13-3/h4-5,7-8H,6H2,1-2H3.
What are the key properties of 1-fluoro-2-isocyano-4-(2-methylpropyl)benzene?
1-fluoro-2-isocyano-4-(2-methylpropyl)benzene has a molecular weight of 177.22 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-isocyano-4-(2-methylpropyl)benzene is sourced from PubChem (CID 59379768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).