2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline

C9H10F3NOS — CID 65364388

IUPAC2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESCOCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C9H10F3NOS/c1-14-5-15-8-3-2-6(4-7(8)13)9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyLRRAVQUUSAPZID-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.98
Rot. Bonds3

About 2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline

2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 65364388) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID65364388
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESCOCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C9H10F3NOS/c1-14-5-15-8-3-2-6(4-7(8)13)9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyLRRAVQUUSAPZID-UHFFFAOYSA-N
XLogP2.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134972
2-(2-aminopropylsulfanyl)-5-(trifluoromethyl)aniline
CID 102689474
2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134932
[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide
CID 63704203
2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930
2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline
CID 74860130
methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate
CID 43251143
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 43134958
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide
CID 43247403
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide
CID 43247392
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
CID 55108394

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline (CID 65364388) is 2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline is COCSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is LRRAVQUUSAPZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c1-14-5-15-8-3-2-6(4-7(8)13)9(10,11)12/h2-4H,5,13H2,1H3.
What are the key properties of 2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline?
2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline has a molecular weight of 237.25 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65364388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).