4-(3-chloroprop-1-enyl)-2,3-difluoroaniline

C9H8ClF2N — CID 169477392

IUPAC4-(3-chloroprop-1-enyl)-2,3-difluoroaniline
SMILESNc1ccc(C=CCCl)c(F)c1F
InChIInChI=1S/C9H8ClF2N/c10-5-1-2-6-3-4-7(13)9(12)8(6)11/h1-4H,5,13H2
InChIKeyPGRMXRPCFWQOPA-UHFFFAOYSA-N
MW203.62 g/mol
LogP2.80
Rot. Bonds2

About 4-(3-chloroprop-1-enyl)-2,3-difluoroaniline

4-(3-chloroprop-1-enyl)-2,3-difluoroaniline (PubChem CID 169477392) has the molecular formula C9H8ClF2N and a molecular weight of 203.62 g/mol. Its IUPAC name is 4-(3-chloroprop-1-enyl)-2,3-difluoroaniline.

Molecular Properties

Compound Name4-(3-chloroprop-1-enyl)-2,3-difluoroaniline
PubChem CID169477392
Molecular FormulaC9H8ClF2N
Molecular Weight203.62 g/mol
Exact Mass203.03
IUPAC Name4-(3-chloroprop-1-enyl)-2,3-difluoroaniline
SMILESNc1ccc(C=CCCl)c(F)c1F
InChIInChI=1S/C9H8ClF2N/c10-5-1-2-6-3-4-7(13)9(12)8(6)11/h1-4H,5,13H2
InChIKeyPGRMXRPCFWQOPA-UHFFFAOYSA-N
XLogP2.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.62
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-enyl)-2,3-difluoroaniline?
The IUPAC name of 4-(3-chloroprop-1-enyl)-2,3-difluoroaniline (CID 169477392) is 4-(3-chloroprop-1-enyl)-2,3-difluoroaniline.
What is the SMILES notation for 4-(3-chloroprop-1-enyl)-2,3-difluoroaniline?
The canonical SMILES for 4-(3-chloroprop-1-enyl)-2,3-difluoroaniline is Nc1ccc(C=CCCl)c(F)c1F.
What is the InChIKey of 4-(3-chloroprop-1-enyl)-2,3-difluoroaniline?
The InChIKey is PGRMXRPCFWQOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2N/c10-5-1-2-6-3-4-7(13)9(12)8(6)11/h1-4H,5,13H2.
What are the key properties of 4-(3-chloroprop-1-enyl)-2,3-difluoroaniline?
4-(3-chloroprop-1-enyl)-2,3-difluoroaniline has a molecular weight of 203.62 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-enyl)-2,3-difluoroaniline is sourced from PubChem (CID 169477392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).