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

C9H7ClFNO — CID 82649928

IUPAC4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene
SMILESO=C=NCCc1cc(Cl)ccc1F
InChIInChI=1S/C9H7ClFNO/c10-8-1-2-9(11)7(5-8)3-4-12-6-13/h1-2,5H,3-4H2
InChIKeyCLEGVIVWEBMQBN-UHFFFAOYSA-N
MW199.61 g/mol
LogP2.36
Rot. Bonds3

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

4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene (PubChem CID 82649928) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene.

Molecular Properties

Compound Name4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene
PubChem CID82649928
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene
SMILESO=C=NCCc1cc(Cl)ccc1F
InChIInChI=1S/C9H7ClFNO/c10-8-1-2-9(11)7(5-8)3-4-12-6-13/h1-2,5H,3-4H2
InChIKeyCLEGVIVWEBMQBN-UHFFFAOYSA-N
XLogP2.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-fluorophenyl)ethanamine
CID 53403693
3-(5-chloro-2-fluorophenyl)propanenitrile
CID 82468446
4-chloro-1-ethyl-2-(isocyanatomethyl)benzene
CID 117285863
5-chloro-2-(isocyanatomethyl)phenol
CID 117279668
2-(5-chloro-2-fluorophenyl)ethanesulfonyl chloride
CID 82482802
N-[2-(5-chloro-2-fluorophenyl)ethyl]propan-2-amine
CID 82471422
1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one
CID 103047172
1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene
CID 117364309
4-(5-chloro-2-fluorophenyl)-2-methylbutan-2-ol
CID 82471705
(5-chloro-2-fluorophenyl)methyl-methylcyanamide
CID 117043375
2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 82491545
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene?
The IUPAC name of 4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene (CID 82649928) is 4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene.
What is the SMILES notation for 4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene?
The canonical SMILES for 4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene is O=C=NCCc1cc(Cl)ccc1F.
What is the InChIKey of 4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene?
The InChIKey is CLEGVIVWEBMQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c10-8-1-2-9(11)7(5-8)3-4-12-6-13/h1-2,5H,3-4H2.
What are the key properties of 4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene?
4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene has a molecular weight of 199.61 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene is sourced from PubChem (CID 82649928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).