4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene

C12H14FN — CID 169074322

IUPAC4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene
SMILES[C-]#[N+]c1ccc(F)cc1C(C)C(C)C
InChIInChI=1S/C12H14FN/c1-8(2)9(3)11-7-10(13)5-6-12(11)14-4/h5-9H,1-3H3
InChIKeyIRKDFZQCWVIZFN-UHFFFAOYSA-N
MW191.25 g/mol
LogP4.14
Rot. Bonds2

About 4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene

4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene (PubChem CID 169074322) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene
PubChem CID169074322
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene
SMILES[C-]#[N+]c1ccc(F)cc1C(C)C(C)C
InChIInChI=1S/C12H14FN/c1-8(2)9(3)11-7-10(13)5-6-12(11)14-4/h5-9H,1-3H3
InChIKeyIRKDFZQCWVIZFN-UHFFFAOYSA-N
XLogP4.14
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 54.14
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

2,4-difluoro-1-[(2R)-3-methylbutan-2-yl]benzene
CID 121459140
2-(1-chloroethyl)-1,4-difluorobenzene
CID 43114942
4-fluoro-2-propan-2-ylbenzenethiol
CID 67556850
5-fluoro-3-(3-methylbutan-2-yl)-1H-indole
CID 106985153
5-fluoro-2-(3-methylbutan-2-yl)-1,3-di(propan-2-yl)benzene
CID 170013663
2-butoxy-4-fluoro-1-isocyanobenzene
CID 167417934
1-(5-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 60730207
2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzene
CID 58278987
2-[(1R)-1-amino-2-methylpropyl]-4-fluoroaniline;dihydrochloride
CID 162344478
(1S)-1-(2-bromo-5-fluorophenyl)-2-methylpropan-1-amine
CID 131093124
(1S)-1-(2,5-difluorophenyl)ethanamine;hydrochloride
CID 53484729
4-fluoro-2-(1-hydroxyethyl)phenol
CID 53406163

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene?
The IUPAC name of 4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene (CID 169074322) is 4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene.
What is the SMILES notation for 4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene?
The canonical SMILES for 4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene is [C-]#[N+]c1ccc(F)cc1C(C)C(C)C.
What is the InChIKey of 4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene?
The InChIKey is IRKDFZQCWVIZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN/c1-8(2)9(3)11-7-10(13)5-6-12(11)14-4/h5-9H,1-3H3.
What are the key properties of 4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene?
4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene has a molecular weight of 191.25 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-isocyano-2-(3-methylbutan-2-yl)benzene is sourced from PubChem (CID 169074322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).