1,2-difluoro-4-(2-isocyanobutyl)benzene

C11H11F2N — CID 176776859

IUPAC1,2-difluoro-4-(2-isocyanobutyl)benzene
SMILES[C-]#[N+]C(CC)Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2N/c1-3-9(14-2)6-8-4-5-10(12)11(13)7-8/h4-5,7,9H,3,6H2,1H3
InChIKeyJPQLLEGKIOXZRA-UHFFFAOYSA-N
MW195.21 g/mol
LogP3.21
Rot. Bonds3

About 1,2-difluoro-4-(2-isocyanobutyl)benzene

1,2-difluoro-4-(2-isocyanobutyl)benzene (PubChem CID 176776859) has the molecular formula C11H11F2N and a molecular weight of 195.21 g/mol. Its IUPAC name is 1,2-difluoro-4-(2-isocyanobutyl)benzene.

Molecular Properties

Compound Name1,2-difluoro-4-(2-isocyanobutyl)benzene
PubChem CID176776859
Molecular FormulaC11H11F2N
Molecular Weight195.21 g/mol
Exact Mass195.09
IUPAC Name1,2-difluoro-4-(2-isocyanobutyl)benzene
SMILES[C-]#[N+]C(CC)Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2N/c1-3-9(14-2)6-8-4-5-10(12)11(13)7-8/h4-5,7,9H,3,6H2,1H3
InChIKeyJPQLLEGKIOXZRA-UHFFFAOYSA-N
XLogP3.21
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 53.21
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

1,2-difluoro-4-(2-methylpentyl)benzene
CID 143267689
1-(3,4-difluorophenyl)-N-ethylpropan-2-amine
CID 24936146
1-(3,4-difluorophenyl)-3-methylbutane-2,3-diol
CID 103448967
[1-(3,4-difluorophenyl)-3-methylpentan-2-yl]hydrazine
CID 105219724
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401
1-(3,4-difluorophenyl)-3-methylheptan-2-amine
CID 114246498
1-(3,4-difluorophenyl)-2-methyl-N-propylpentan-3-amine
CID 82919675
4-[2-(chloromethyl)pentyl]-1,2-difluorobenzene
CID 82934974
3-(3,4-difluorophenyl)-2-fluoropropanoic acid
CID 81357959
2-amino-3-(3,4-difluorophenyl)propanal
CID 23499806
1-(3,4-difluorophenyl)but-3-yn-2-amine
CID 104995733
3-[3-(3,4-difluorophenyl)-2-(dimethylamino)propyl]phenol
CID 174454339

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-(2-isocyanobutyl)benzene?
The IUPAC name of 1,2-difluoro-4-(2-isocyanobutyl)benzene (CID 176776859) is 1,2-difluoro-4-(2-isocyanobutyl)benzene.
What is the SMILES notation for 1,2-difluoro-4-(2-isocyanobutyl)benzene?
The canonical SMILES for 1,2-difluoro-4-(2-isocyanobutyl)benzene is [C-]#[N+]C(CC)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1,2-difluoro-4-(2-isocyanobutyl)benzene?
The InChIKey is JPQLLEGKIOXZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N/c1-3-9(14-2)6-8-4-5-10(12)11(13)7-8/h4-5,7,9H,3,6H2,1H3.
What are the key properties of 1,2-difluoro-4-(2-isocyanobutyl)benzene?
1,2-difluoro-4-(2-isocyanobutyl)benzene has a molecular weight of 195.21 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-(2-isocyanobutyl)benzene is sourced from PubChem (CID 176776859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).