4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline

C9H8Cl2FNS — CID 19806972

IUPAC4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline
SMILESC=C(Cl)CSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H8Cl2FNS/c1-5(10)4-14-9-3-8(13)7(12)2-6(9)11/h2-3H,1,4,13H2
InChIKeyBGHMQPNUAXFIQV-UHFFFAOYSA-N
MW252.14 g/mol
LogP3.91
Rot. Bonds3

About 4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline

4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline (PubChem CID 19806972) has the molecular formula C9H8Cl2FNS and a molecular weight of 252.14 g/mol. Its IUPAC name is 4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline
PubChem CID19806972
Molecular FormulaC9H8Cl2FNS
Molecular Weight252.14 g/mol
Exact Mass250.97
IUPAC Name4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline
SMILESC=C(Cl)CSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H8Cl2FNS/c1-5(10)4-14-9-3-8(13)7(12)2-6(9)11/h2-3H,1,4,13H2
InChIKeyBGHMQPNUAXFIQV-UHFFFAOYSA-N
XLogP3.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline?
The IUPAC name of 4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline (CID 19806972) is 4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline.
What is the SMILES notation for 4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline?
The canonical SMILES for 4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline is C=C(Cl)CSc1cc(N)c(F)cc1Cl.
What is the InChIKey of 4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline?
The InChIKey is BGHMQPNUAXFIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FNS/c1-5(10)4-14-9-3-8(13)7(12)2-6(9)11/h2-3H,1,4,13H2.
What are the key properties of 4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline?
4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline has a molecular weight of 252.14 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline is sourced from PubChem (CID 19806972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).