1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene

C12H14FNO — CID 84779536

IUPAC1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene
SMILES[C-]#[N+]C(c1cccc(OC)c1)C(C)(C)F
InChIInChI=1S/C12H14FNO/c1-12(2,13)11(14-3)9-6-5-7-10(8-9)15-4/h5-8,11H,1-2,4H3
InChIKeyAHMNSMZMGDHBAB-UHFFFAOYSA-N
MW207.25 g/mol
LogP3.40
Rot. Bonds3

About 1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene

1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene (PubChem CID 84779536) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene
PubChem CID84779536
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene
SMILES[C-]#[N+]C(c1cccc(OC)c1)C(C)(C)F
InChIInChI=1S/C12H14FNO/c1-12(2,13)11(14-3)9-6-5-7-10(8-9)15-4/h5-8,11H,1-2,4H3
InChIKeyAHMNSMZMGDHBAB-UHFFFAOYSA-N
XLogP3.40
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-1-(3-methoxyphenyl)propan-1-amine
CID 61392780
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene
CID 102722919
3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
CID 79560176
3-methoxy-1-(3-methoxyphenyl)-3-methylbutan-1-amine
CID 103024842
1-methoxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
CID 176900068
N-[2-(3-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]-2-methylpropan-2-amine
CID 62110255
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
2-(3-methoxyphenyl)propane-1-thiol
CID 20523012
(3R)-3-amino-2,2-difluoro-3-(3-methoxyphenyl)propan-1-ol
CID 171239633
1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
CID 156765103

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene?
The IUPAC name of 1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene (CID 84779536) is 1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene.
What is the SMILES notation for 1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene?
The canonical SMILES for 1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene is [C-]#[N+]C(c1cccc(OC)c1)C(C)(C)F.
What is the InChIKey of 1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene?
The InChIKey is AHMNSMZMGDHBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-12(2,13)11(14-3)9-6-5-7-10(8-9)15-4/h5-8,11H,1-2,4H3.
What are the key properties of 1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene?
1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene has a molecular weight of 207.25 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene is sourced from PubChem (CID 84779536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).