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

C14H17ClF3NS — CID 79951099

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H17ClF3NS/c1-13(2)5-6-20-8-12(13)19-11-4-3-9(15)7-10(11)14(16,17)18/h3-4,7,12,19H,5-6,8H2,1-2H3
InChIKeyJUKLLCVPKHXEJQ-UHFFFAOYSA-N
MW323.81 g/mol
LogP5.30
Rot. Bonds2

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

N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine (PubChem CID 79951099) has the molecular formula C14H17ClF3NS and a molecular weight of 323.81 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
PubChem CID79951099
Molecular FormulaC14H17ClF3NS
Molecular Weight323.81 g/mol
Exact Mass323.07
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H17ClF3NS/c1-13(2)5-6-20-8-12(13)19-11-4-3-9(15)7-10(11)14(16,17)18/h3-4,7,12,19H,5-6,8H2,1-2H3
InChIKeyJUKLLCVPKHXEJQ-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.81
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine (CID 79951099) is N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine is CC1(C)CCSCC1Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine?
The InChIKey is JUKLLCVPKHXEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NS/c1-13(2)5-6-20-8-12(13)19-11-4-3-9(15)7-10(11)14(16,17)18/h3-4,7,12,19H,5-6,8H2,1-2H3.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine?
N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine has a molecular weight of 323.81 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79951099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).