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

C11H11F2N — CID 84773384

IUPAC1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene
SMILES[C-]#[N+]C(c1cccc(F)c1)C(C)(C)F
InChIInChI=1S/C11H11F2N/c1-11(2,13)10(14-3)8-5-4-6-9(12)7-8/h4-7,10H,1-2H3
InChIKeyIYNFVXVZMZECEM-UHFFFAOYSA-N
MW195.21 g/mol
LogP3.53
Rot. Bonds2

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

1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene (PubChem CID 84773384) has the molecular formula C11H11F2N and a molecular weight of 195.21 g/mol. Its IUPAC name is 1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene
PubChem CID84773384
Molecular FormulaC11H11F2N
Molecular Weight195.21 g/mol
Exact Mass195.09
IUPAC Name1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene
SMILES[C-]#[N+]C(c1cccc(F)c1)C(C)(C)F
InChIInChI=1S/C11H11F2N/c1-11(2,13)10(14-3)8-5-4-6-9(12)7-8/h4-7,10H,1-2H3
InChIKeyIYNFVXVZMZECEM-UHFFFAOYSA-N
XLogP3.53
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 53.53
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-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene
CID 84777048
1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene
CID 84779536
2,2-difluoro-1-(3-fluorophenyl)propan-1-amine
CID 84661885
1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
CID 168850046
1-(3-fluorophenyl)-2-methylpropane-1,2-diamine
CID 116932697
3-fluoro-3-(3-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 105452091
[(3-fluorophenyl)-trimethylsilylmethyl]-trimethylsilane
CID 23235532
1-(3-fluorophenyl)ethanesulfonamide
CID 62085639
1-benzhydryl-3-[2-fluoro-1-(3-fluorophenyl)-2-methylpropyl]azetidine
CID 68794269
1-(3-fluorophenyl)-2-methylbutane-1,2-diol
CID 103448822
4-(3-fluorophenyl)pentan-2-amine
CID 64719405
1-[[(3,5-difluorophenyl)-(3-fluorophenyl)methoxy]-(3-fluorophenyl)methyl]-3,5-difluorobenzene
CID 142787014

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene?
The IUPAC name of 1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene (CID 84773384) is 1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene.
What is the SMILES notation for 1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene?
The canonical SMILES for 1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene is [C-]#[N+]C(c1cccc(F)c1)C(C)(C)F.
What is the InChIKey of 1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene?
The InChIKey is IYNFVXVZMZECEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N/c1-11(2,13)10(14-3)8-5-4-6-9(12)7-8/h4-7,10H,1-2H3.
What are the key properties of 1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene?
1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene has a molecular weight of 195.21 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene is sourced from PubChem (CID 84773384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).