N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline

C12H16F3NS — CID 12850653

IUPACN-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline
SMILESCCSCCCNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NS/c1-2-17-9-3-8-16-11-6-4-10(5-7-11)12(13,14)15/h4-7,16H,2-3,8-9H2,1H3
InChIKeyAIUDZWNUEDNFQC-UHFFFAOYSA-N
MW263.33 g/mol
LogP4.26
Rot. Bonds6

About N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline

N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline (PubChem CID 12850653) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline
PubChem CID12850653
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC NameN-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline
SMILESCCSCCCNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NS/c1-2-17-9-3-8-16-11-6-4-10(5-7-11)12(13,14)15/h4-7,16H,2-3,8-9H2,1H3
InChIKeyAIUDZWNUEDNFQC-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Ethyl-p-toluidine
CID 61164
N,N-Dimethyl-4-(2-thiazolidinyl)benzenamine
CID 120774
N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2737977
4-Methyl-N-(prop-2-en-1-yl)aniline
CID 246779
N-(2-fluorobenzyl)-4-methylaniline
CID 834598
N-Ethyl-4-(dimethylamino)benzylamine
CID 3542461
4-methyl-N-(propan-2-yl)aniline
CID 13331793
N-Methyl-4-(trifluoromethyl)aniline
CID 15099755
N-benzyl-4-(trifluoromethylsulfanyl)aniline
CID 43230121
4-[(E)-2-(2,6-difluorophenyl)ethenyl]-N-ethylaniline
CID 118707595
N-(4-methylphenyl)-N-[4-(methylsulfanyl)benzyl]amine
CID 834582
N-Benzyl-4-(trifluoromethyl)aniline
CID 15502218

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline?
The IUPAC name of N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline (CID 12850653) is N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline is CCSCCCNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline?
The InChIKey is AIUDZWNUEDNFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-2-17-9-3-8-16-11-6-4-10(5-7-11)12(13,14)15/h4-7,16H,2-3,8-9H2,1H3.
What are the key properties of N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline?
N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline has a molecular weight of 263.33 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 12850653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).