4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline

C9H11ClFNS — CID 14800390

IUPAC4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H11ClFNS/c1-5(2)13-9-4-8(12)7(11)3-6(9)10/h3-5H,12H2,1-2H3
InChIKeyCWPKXHDISPQZQI-UHFFFAOYSA-N
MW219.71 g/mol
LogP3.56
Rot. Bonds2

About 4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline

4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline (PubChem CID 14800390) has the molecular formula C9H11ClFNS and a molecular weight of 219.71 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline
PubChem CID14800390
Molecular FormulaC9H11ClFNS
Molecular Weight219.71 g/mol
Exact Mass219.03
IUPAC Name4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H11ClFNS/c1-5(2)13-9-4-8(12)7(11)3-6(9)10/h3-5H,12H2,1-2H3
InChIKeyCWPKXHDISPQZQI-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 53.56
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-2-fluoro-5-propan-2-ylsulfanylaniline?
The IUPAC name of 4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline (CID 14800390) is 4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline?
The canonical SMILES for 4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline is CC(C)Sc1cc(N)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline?
The InChIKey is CWPKXHDISPQZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNS/c1-5(2)13-9-4-8(12)7(11)3-6(9)10/h3-5H,12H2,1-2H3.
What are the key properties of 4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline?
4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline has a molecular weight of 219.71 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-propan-2-ylsulfanylaniline is sourced from PubChem (CID 14800390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).