N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine

C11H11ClF3NO2S — CID 43095996

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(Nc2ccc(Cl)cc2C(F)(F)F)C1
InChIInChI=1S/C11H11ClF3NO2S/c12-7-1-2-10(9(5-7)11(13,14)15)16-8-3-4-19(17,18)6-8/h1-2,5,8,16H,3-4,6H2
InChIKeyKMOHAMRMXZNLSN-UHFFFAOYSA-N
MW313.73 g/mol
LogP2.96
Rot. Bonds2

About N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine

N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine (PubChem CID 43095996) has the molecular formula C11H11ClF3NO2S and a molecular weight of 313.73 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine
PubChem CID43095996
Molecular FormulaC11H11ClF3NO2S
Molecular Weight313.73 g/mol
Exact Mass313.02
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(Nc2ccc(Cl)cc2C(F)(F)F)C1
InChIInChI=1S/C11H11ClF3NO2S/c12-7-1-2-10(9(5-7)11(13,14)15)16-8-3-4-19(17,18)6-8/h1-2,5,8,16H,3-4,6H2
InChIKeyKMOHAMRMXZNLSN-UHFFFAOYSA-N
XLogP2.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.73
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine (CID 43095996) is N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(Nc2ccc(Cl)cc2C(F)(F)F)C1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine?
The InChIKey is KMOHAMRMXZNLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2S/c12-7-1-2-10(9(5-7)11(13,14)15)16-8-3-4-19(17,18)6-8/h1-2,5,8,16H,3-4,6H2.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine?
N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine has a molecular weight of 313.73 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43095996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).