4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline

C11H14F3NOS — CID 55259767

IUPAC4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline
SMILESCOCCCSc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NOS/c1-16-5-2-6-17-8-3-4-10(15)9(7-8)11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyCDSZWFFNPLOICM-UHFFFAOYSA-N
MW265.30 g/mol
LogP3.42
Rot. Bonds5

About 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline

4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline (PubChem CID 55259767) has the molecular formula C11H14F3NOS and a molecular weight of 265.30 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline
PubChem CID55259767
Molecular FormulaC11H14F3NOS
Molecular Weight265.30 g/mol
Exact Mass265.07
IUPAC Name4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline
SMILESCOCCCSc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NOS/c1-16-5-2-6-17-8-3-4-10(15)9(7-8)11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyCDSZWFFNPLOICM-UHFFFAOYSA-N
XLogP3.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline (CID 55259767) is 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline is COCCCSc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline?
The InChIKey is CDSZWFFNPLOICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NOS/c1-16-5-2-6-17-8-3-4-10(15)9(7-8)11(12,13)14/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline?
4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline has a molecular weight of 265.30 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 55259767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).