4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline

C9H8Cl2FNO — CID 139226452

IUPAC4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline
SMILESNc1cc(OC/C=C/Cl)c(Cl)cc1F
InChIInChI=1S/C9H8Cl2FNO/c10-2-1-3-14-9-5-8(13)7(12)4-6(9)11/h1-2,4-5H,3,13H2/b2-1+
InChIKeyYLUYOJVYOLRXSN-OWOJBTEDSA-N
MW236.07 g/mol
LogP3.19
Rot. Bonds3

About 4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline

4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline (PubChem CID 139226452) has the molecular formula C9H8Cl2FNO and a molecular weight of 236.07 g/mol. Its IUPAC name is 4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline.

Molecular Properties

Compound Name4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline
PubChem CID139226452
Molecular FormulaC9H8Cl2FNO
Molecular Weight236.07 g/mol
Exact Mass235.00
IUPAC Name4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline
SMILESNc1cc(OC/C=C/Cl)c(Cl)cc1F
InChIInChI=1S/C9H8Cl2FNO/c10-2-1-3-14-9-5-8(13)7(12)4-6(9)11/h1-2,4-5H,3,13H2/b2-1+
InChIKeyYLUYOJVYOLRXSN-OWOJBTEDSA-N
XLogP3.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene
CID 139226434
4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline
CID 107899501
5-[(E)-but-2-enoxy]-2,4-difluoroaniline
CID 131235553
2-[3-chloro-4-(3-chloroprop-2-enoxy)phenyl]ethanamine
CID 76914655
2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline
CID 107899443
4-chloro-2-fluoro-5-prop-1-ynoxyaniline
CID 130018887
4-chloro-2-fluoro-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]aniline
CID 19832742
4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline
CID 107899493
1-chloro-4-[(E)-3-chloroprop-2-enoxy]-2-fluorobenzene
CID 82706845
4-chloro-5-[(5-chloro-2-pyridinyl)oxy]-2-fluoroaniline
CID 18402908
4-[(E)-3-chloroprop-2-enoxy]-3-fluorobenzonitrile
CID 103793506
4-chloro-5-(3,6-dihydro-2H-thiopyran-6-ylmethoxy)-2-fluoroaniline
CID 22617244

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline?
The IUPAC name of 4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline (CID 139226452) is 4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline.
What is the SMILES notation for 4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline?
The canonical SMILES for 4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline is Nc1cc(OC/C=C/Cl)c(Cl)cc1F.
What is the InChIKey of 4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline?
The InChIKey is YLUYOJVYOLRXSN-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8Cl2FNO/c10-2-1-3-14-9-5-8(13)7(12)4-6(9)11/h1-2,4-5H,3,13H2/b2-1+.
What are the key properties of 4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline?
4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline has a molecular weight of 236.07 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline is sourced from PubChem (CID 139226452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).