3-(4-chlorobut-1-enyl)-4-fluoroaniline

C10H11ClFN — CID 170498824

IUPAC3-(4-chlorobut-1-enyl)-4-fluoroaniline
SMILESNc1ccc(F)c(C=CCCCl)c1
InChIInChI=1S/C10H11ClFN/c11-6-2-1-3-8-7-9(13)4-5-10(8)12/h1,3-5,7H,2,6,13H2
InChIKeyYFDZEEICIGFOSG-UHFFFAOYSA-N
MW199.66 g/mol
LogP3.05
Rot. Bonds3

About 3-(4-chlorobut-1-enyl)-4-fluoroaniline

3-(4-chlorobut-1-enyl)-4-fluoroaniline (PubChem CID 170498824) has the molecular formula C10H11ClFN and a molecular weight of 199.66 g/mol. Its IUPAC name is 3-(4-chlorobut-1-enyl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(4-chlorobut-1-enyl)-4-fluoroaniline
PubChem CID170498824
Molecular FormulaC10H11ClFN
Molecular Weight199.66 g/mol
Exact Mass199.06
IUPAC Name3-(4-chlorobut-1-enyl)-4-fluoroaniline
SMILESNc1ccc(F)c(C=CCCCl)c1
InChIInChI=1S/C10H11ClFN/c11-6-2-1-3-8-7-9(13)4-5-10(8)12/h1,3-5,7H,2,6,13H2
InChIKeyYFDZEEICIGFOSG-UHFFFAOYSA-N
XLogP3.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.66
LogP ≤ 53.05
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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Related Compounds

3-(4-chlorobut-1-enyl)-4-methylaniline
CID 170498859
4-fluoro-3-[3-(methylamino)prop-1-enyl]aniline
CID 169473282
[3-(4-chlorobut-1-enyl)-4-fluorophenyl]methanol
CID 170499033
4-(5-amino-2-fluorophenyl)but-3-enamide
CID 170797575
3-(3-azidoprop-1-enyl)-4-fluoroaniline
CID 169461451
5-amino-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499567
2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499764
1-(4-chlorobut-1-enyl)-4-fluoronaphthalene
CID 170499825
4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile
CID 170499521
4-[5-(aminomethyl)-2-fluorophenyl]but-3-ene-1-thiol
CID 170478319
(E)-4-(2,5-difluorophenyl)but-3-ene-1-sulfonyl chloride
CID 82487103
2-(4-chlorobut-1-enyl)-4-methylaniline
CID 170498863

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-enyl)-4-fluoroaniline?
The IUPAC name of 3-(4-chlorobut-1-enyl)-4-fluoroaniline (CID 170498824) is 3-(4-chlorobut-1-enyl)-4-fluoroaniline.
What is the SMILES notation for 3-(4-chlorobut-1-enyl)-4-fluoroaniline?
The canonical SMILES for 3-(4-chlorobut-1-enyl)-4-fluoroaniline is Nc1ccc(F)c(C=CCCCl)c1.
What is the InChIKey of 3-(4-chlorobut-1-enyl)-4-fluoroaniline?
The InChIKey is YFDZEEICIGFOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN/c11-6-2-1-3-8-7-9(13)4-5-10(8)12/h1,3-5,7H,2,6,13H2.
What are the key properties of 3-(4-chlorobut-1-enyl)-4-fluoroaniline?
3-(4-chlorobut-1-enyl)-4-fluoroaniline has a molecular weight of 199.66 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-enyl)-4-fluoroaniline is sourced from PubChem (CID 170498824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).