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

C9H7F2N — CID 83480699

IUPAC1,4-difluoro-2-(2-isocyanoethyl)benzene
SMILES[C-]#[N+]CCc1cc(F)ccc1F
InChIInChI=1S/C9H7F2N/c1-12-5-4-7-6-8(10)2-3-9(7)11/h2-3,6H,4-5H2
InChIKeyUFUWWZPJJKHKSX-UHFFFAOYSA-N
MW167.16 g/mol
LogP2.43
Rot. Bonds2

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

1,4-difluoro-2-(2-isocyanoethyl)benzene (PubChem CID 83480699) has the molecular formula C9H7F2N and a molecular weight of 167.16 g/mol. Its IUPAC name is 1,4-difluoro-2-(2-isocyanoethyl)benzene.

Molecular Properties

Compound Name1,4-difluoro-2-(2-isocyanoethyl)benzene
PubChem CID83480699
Molecular FormulaC9H7F2N
Molecular Weight167.16 g/mol
Exact Mass167.05
IUPAC Name1,4-difluoro-2-(2-isocyanoethyl)benzene
SMILES[C-]#[N+]CCc1cc(F)ccc1F
InChIInChI=1S/C9H7F2N/c1-12-5-4-7-6-8(10)2-3-9(7)11/h2-3,6H,4-5H2
InChIKeyUFUWWZPJJKHKSX-UHFFFAOYSA-N
XLogP2.43
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 52.43
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

1,4-difluoro-2-(2-iodoethyl)benzene
CID 147661564
(2,5-difluorophenyl)methylazanium
CID 6951689
2-ethyl-1,4-difluorobenzene
CID 23202513
N'-[2-(2,5-difluorophenyl)ethyl]ethane-1,2-diamine
CID 115195405
1,4-difluoro-2-[(1-isocyanocyclobutyl)methyl]benzene
CID 176776872
4-(2,5-difluorophenyl)-1,1,1-trifluorobutan-2-amine
CID 117046746
3-[2-(2,5-difluorophenyl)ethoxy]propanoic acid
CID 94768590
5-(2,5-difluorophenyl)pentane-2,3-diol
CID 83936139
1-(2,4-difluorophenyl)-3-(2,5-difluorophenyl)propan-2-one
CID 64558874
2-[2-(2,5-difluorophenyl)ethyl-methylamino]ethanol
CID 115216384
2-(3-bromo-3-phenylpropyl)-1,4-difluorobenzene
CID 55192833
N-[2-(2,5-difluorophenyl)ethyl]-3-methylbutan-2-amine
CID 115726285

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-(2-isocyanoethyl)benzene?
The IUPAC name of 1,4-difluoro-2-(2-isocyanoethyl)benzene (CID 83480699) is 1,4-difluoro-2-(2-isocyanoethyl)benzene.
What is the SMILES notation for 1,4-difluoro-2-(2-isocyanoethyl)benzene?
The canonical SMILES for 1,4-difluoro-2-(2-isocyanoethyl)benzene is [C-]#[N+]CCc1cc(F)ccc1F.
What is the InChIKey of 1,4-difluoro-2-(2-isocyanoethyl)benzene?
The InChIKey is UFUWWZPJJKHKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N/c1-12-5-4-7-6-8(10)2-3-9(7)11/h2-3,6H,4-5H2.
What are the key properties of 1,4-difluoro-2-(2-isocyanoethyl)benzene?
1,4-difluoro-2-(2-isocyanoethyl)benzene has a molecular weight of 167.16 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-(2-isocyanoethyl)benzene is sourced from PubChem (CID 83480699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).