2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine

C9H8Cl2F3NS — CID 43753005

IUPAC2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine
SMILESNCC(Sc1cc(Cl)ccc1Cl)C(F)(F)F
InChIInChI=1S/C9H8Cl2F3NS/c10-5-1-2-6(11)7(3-5)16-8(4-15)9(12,13)14/h1-3,8H,4,15H2
InChIKeyHEPVQIGTWODMHQ-UHFFFAOYSA-N
MW290.14 g/mol
LogP3.98
Rot. Bonds3

About 2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine

2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine (PubChem CID 43753005) has the molecular formula C9H8Cl2F3NS and a molecular weight of 290.14 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine
PubChem CID43753005
Molecular FormulaC9H8Cl2F3NS
Molecular Weight290.14 g/mol
Exact Mass288.97
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine
SMILESNCC(Sc1cc(Cl)ccc1Cl)C(F)(F)F
InChIInChI=1S/C9H8Cl2F3NS/c10-5-1-2-6(11)7(3-5)16-8(4-15)9(12,13)14/h1-3,8H,4,15H2
InChIKeyHEPVQIGTWODMHQ-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine (CID 43753005) is 2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine is NCC(Sc1cc(Cl)ccc1Cl)C(F)(F)F.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine?
The InChIKey is HEPVQIGTWODMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2F3NS/c10-5-1-2-6(11)7(3-5)16-8(4-15)9(12,13)14/h1-3,8H,4,15H2.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine?
2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine has a molecular weight of 290.14 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 43753005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).