1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene

C11H12FN — CID 140694637

IUPAC1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene
SMILES[C-]#[N+]c1c(F)ccc(C(C)C)c1C
InChIInChI=1S/C11H12FN/c1-7(2)9-5-6-10(12)11(13-4)8(9)3/h5-7H,1-3H3
InChIKeyNFFHUJYSCFYCOB-UHFFFAOYSA-N
MW177.22 g/mol
LogP3.81
Rot. Bonds1

About 1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene

1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene (PubChem CID 140694637) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene
PubChem CID140694637
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene
SMILES[C-]#[N+]c1c(F)ccc(C(C)C)c1C
InChIInChI=1S/C11H12FN/c1-7(2)9-5-6-10(12)11(13-4)8(9)3/h5-7H,1-3H3
InChIKeyNFFHUJYSCFYCOB-UHFFFAOYSA-N
XLogP3.81
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 53.81
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

1-isocyano-2-methyl-3-propan-2-ylbenzene
CID 162773698
2-fluoro-4-(3-fluoro-4-propan-2-ylphenyl)-1-propan-2-ylbenzene
CID 58823318
1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene
CID 177118110
1-(2-chloro-4-fluoro-3-methylphenyl)ethanol
CID 130090893
4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane
CID 166121933
2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene
CID 100959252
1-(2,4-difluoro-3-methylphenyl)ethanethiol
CID 155399048
1-(2,4-difluoro-3-methylphenyl)ethanol
CID 84654323
3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene
CID 130776741
4-chloro-2-methyl-1-propan-2-ylbenzene;hydrogen peroxide
CID 175483234
1-chloro-3-methyl-2,4-di(propan-2-yl)benzene;ethane
CID 155737833
2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 142425604

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene?
The IUPAC name of 1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene (CID 140694637) is 1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for 1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene?
The canonical SMILES for 1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene is [C-]#[N+]c1c(F)ccc(C(C)C)c1C.
What is the InChIKey of 1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene?
The InChIKey is NFFHUJYSCFYCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-7(2)9-5-6-10(12)11(13-4)8(9)3/h5-7H,1-3H3.
What are the key properties of 1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene?
1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene has a molecular weight of 177.22 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 140694637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).