1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene

C9H7ClFN — CID 83482812

IUPAC1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene
SMILES[C-]#[N+]CCc1ccc(Cl)c(F)c1
InChIInChI=1S/C9H7ClFN/c1-12-5-4-7-2-3-8(10)9(11)6-7/h2-3,6H,4-5H2
InChIKeyUZVUTVXDPXDUNV-UHFFFAOYSA-N
MW183.61 g/mol
LogP2.94
Rot. Bonds2

About 1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene

1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene (PubChem CID 83482812) has the molecular formula C9H7ClFN and a molecular weight of 183.61 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene
PubChem CID83482812
Molecular FormulaC9H7ClFN
Molecular Weight183.61 g/mol
Exact Mass183.03
IUPAC Name1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene
SMILES[C-]#[N+]CCc1ccc(Cl)c(F)c1
InChIInChI=1S/C9H7ClFN/c1-12-5-4-7-2-3-8(10)9(11)6-7/h2-3,6H,4-5H2
InChIKeyUZVUTVXDPXDUNV-UHFFFAOYSA-N
XLogP2.94
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.61
LogP ≤ 52.94
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

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CID 55275777
4-butyl-1-chloro-2-fluorobenzene
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CID 7015596
CID 59280137
CID 59280137
1-chloro-4-ethyl-2-fluorobenzene
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1-chloro-4-ethyl-2-fluorobenzene;ethane
CID 143692245
3-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine
CID 107886749
1-chloro-4-(4-chloroheptyl)-2-fluorobenzene
CID 107888269
4-(4-chloro-3-fluorophenyl)-1-phenylbutan-1-ol
CID 107888245
1-chloro-4-(3-chloro-3-cyclopentylpropyl)-2-fluorobenzene
CID 107897043
N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline
CID 107887554
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CID 130480157

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene?
The IUPAC name of 1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene (CID 83482812) is 1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene is [C-]#[N+]CCc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene?
The InChIKey is UZVUTVXDPXDUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN/c1-12-5-4-7-2-3-8(10)9(11)6-7/h2-3,6H,4-5H2.
What are the key properties of 1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene?
1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene has a molecular weight of 183.61 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-(2-isocyanoethyl)benzene is sourced from PubChem (CID 83482812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).