3-fluoro-1-isocyano-2,4-dimethylbenzene

C9H8FN — CID 123462795

IUPAC3-fluoro-1-isocyano-2,4-dimethylbenzene
SMILES[C-]#[N+]c1ccc(C)c(F)c1C
InChIInChI=1S/C9H8FN/c1-6-4-5-8(11-3)7(2)9(6)10/h4-5H,1-2H3
InChIKeyXBQAKOYORLQQIK-UHFFFAOYSA-N
MW149.17 g/mol
LogP2.99
Rot. Bonds

About 3-fluoro-1-isocyano-2,4-dimethylbenzene

3-fluoro-1-isocyano-2,4-dimethylbenzene (PubChem CID 123462795) has the molecular formula C9H8FN and a molecular weight of 149.17 g/mol. Its IUPAC name is 3-fluoro-1-isocyano-2,4-dimethylbenzene.

Molecular Properties

Compound Name3-fluoro-1-isocyano-2,4-dimethylbenzene
PubChem CID123462795
Molecular FormulaC9H8FN
Molecular Weight149.17 g/mol
Exact Mass149.06
IUPAC Name3-fluoro-1-isocyano-2,4-dimethylbenzene
SMILES[C-]#[N+]c1ccc(C)c(F)c1C
InChIInChI=1S/C9H8FN/c1-6-4-5-8(11-3)7(2)9(6)10/h4-5H,1-2H3
InChIKeyXBQAKOYORLQQIK-UHFFFAOYSA-N
XLogP2.99
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 52.99
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

N-(2-fluoro-4-isocyano-3-methylphenyl)acetamide
CID 88856199
1-(chloromethyl)-3-fluoro-2,4-dimethylbenzene
CID 67280015
3-fluoro-1-iodo-2,4-dimethylbenzene
CID 129014010
2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154615774
1,2-dichloro-3-fluoro-4-isocyanobenzene
CID 140871527
2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154616221
1-isocyano-2,4,5-trimethylbenzene
CID 161386679
1-isocyano-2-methyl-3-propan-2-ylbenzene
CID 162773698
4-fluoro-5-isocyano-2-methylpyridine
CID 87413452
2,4-difluoro-5-isocyano-3-methylbenzoic acid
CID 59875259
4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane
CID 159820508
3-fluoro-4-isocyanobenzenethiol
CID 140886409

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-isocyano-2,4-dimethylbenzene?
The IUPAC name of 3-fluoro-1-isocyano-2,4-dimethylbenzene (CID 123462795) is 3-fluoro-1-isocyano-2,4-dimethylbenzene.
What is the SMILES notation for 3-fluoro-1-isocyano-2,4-dimethylbenzene?
The canonical SMILES for 3-fluoro-1-isocyano-2,4-dimethylbenzene is [C-]#[N+]c1ccc(C)c(F)c1C.
What is the InChIKey of 3-fluoro-1-isocyano-2,4-dimethylbenzene?
The InChIKey is XBQAKOYORLQQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN/c1-6-4-5-8(11-3)7(2)9(6)10/h4-5H,1-2H3.
What are the key properties of 3-fluoro-1-isocyano-2,4-dimethylbenzene?
3-fluoro-1-isocyano-2,4-dimethylbenzene has a molecular weight of 149.17 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-isocyano-2,4-dimethylbenzene is sourced from PubChem (CID 123462795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).