3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

C12H16F3NOS — CID 54961605

IUPAC3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESCSc1cccc(NCCCOCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS/c1-18-11-5-2-4-10(8-11)16-6-3-7-17-9-12(13,14)15/h2,4-5,8,16H,3,6-7,9H2,1H3
InChIKeyLFJGYQRAIOXRNA-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.79
Rot. Bonds7

About 3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (PubChem CID 54961605) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.

Molecular Properties

Compound Name3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
PubChem CID54961605
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESCSc1cccc(NCCCOCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS/c1-18-11-5-2-4-10(8-11)16-6-3-7-17-9-12(13,14)15/h2,4-5,8,16H,3,6-7,9H2,1H3
InChIKeyLFJGYQRAIOXRNA-UHFFFAOYSA-N
XLogP3.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-3-methylsulfanylaniline
CID 63489797
methyl 4-(3-methylsulfanylanilino)butanoate
CID 43377793
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
CID 79212652
3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine
CID 115378143
4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 61491160
N-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetamide
CID 61491158
4-propyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 61491042
4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 54961611
N-[3-(2-methoxyethoxy)propyl]-3-(trifluoromethoxy)aniline
CID 103409365
3-methoxy-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409360
5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929022
N-[2-(3-methoxypropoxy)ethyl]-3-(trifluoromethyl)aniline
CID 103178330

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The IUPAC name of 3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (CID 54961605) is 3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.
What is the SMILES notation for 3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The canonical SMILES for 3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is CSc1cccc(NCCCOCC(F)(F)F)c1.
What is the InChIKey of 3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The InChIKey is LFJGYQRAIOXRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-18-11-5-2-4-10(8-11)16-6-3-7-17-9-12(13,14)15/h2,4-5,8,16H,3,6-7,9H2,1H3.
What are the key properties of 3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline has a molecular weight of 279.33 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is sourced from PubChem (CID 54961605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).