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

C10H7ClFN — CID 171600599

IUPAC2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene
SMILES[C-]#[N+]C1(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C10H7ClFN/c1-13-10(4-5-10)7-2-3-9(12)8(11)6-7/h2-3,6H,4-5H2
InChIKeyYEHVQKUFKLPYCD-UHFFFAOYSA-N
MW195.62 g/mol
LogP3.39
Rot. Bonds1

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

2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene (PubChem CID 171600599) has the molecular formula C10H7ClFN and a molecular weight of 195.62 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene
PubChem CID171600599
Molecular FormulaC10H7ClFN
Molecular Weight195.62 g/mol
Exact Mass195.03
IUPAC Name2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene
SMILES[C-]#[N+]C1(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C10H7ClFN/c1-13-10(4-5-10)7-2-3-9(12)8(11)6-7/h2-3,6H,4-5H2
InChIKeyYEHVQKUFKLPYCD-UHFFFAOYSA-N
XLogP3.39
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.62
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene?
The IUPAC name of 2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene (CID 171600599) is 2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene is [C-]#[N+]C1(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene?
The InChIKey is YEHVQKUFKLPYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN/c1-13-10(4-5-10)7-2-3-9(12)8(11)6-7/h2-3,6H,4-5H2.
What are the key properties of 2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene?
2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene has a molecular weight of 195.62 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-(1-isocyanocyclopropyl)benzene is sourced from PubChem (CID 171600599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).