N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine

C15H22F3NS — CID 116617665

IUPACN-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCCNCC(CCSC(F)(F)F)Cc1ccccc1C
InChIInChI=1S/C15H22F3NS/c1-3-19-11-13(8-9-20-15(16,17)18)10-14-7-5-4-6-12(14)2/h4-7,13,19H,3,8-11H2,1-2H3
InChIKeyNLJQZULHPHFGIP-UHFFFAOYSA-N
MW305.41 g/mol
LogP4.41
Rot. Bonds8

About N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine

N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine (PubChem CID 116617665) has the molecular formula C15H22F3NS and a molecular weight of 305.41 g/mol. Its IUPAC name is N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine
PubChem CID116617665
Molecular FormulaC15H22F3NS
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC NameN-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCCNCC(CCSC(F)(F)F)Cc1ccccc1C
InChIInChI=1S/C15H22F3NS/c1-3-19-11-13(8-9-20-15(16,17)18)10-14-7-5-4-6-12(14)2/h4-7,13,19H,3,8-11H2,1-2H3
InChIKeyNLJQZULHPHFGIP-UHFFFAOYSA-N
XLogP4.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617664
N-ethyl-4-methyl-2-[(2-methylphenyl)methyl]pentan-1-amine
CID 62528305
2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617658
N-ethyl-2-[(2-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 62514748
N-ethyl-4-(3-methoxypropoxy)-2-[(2-methylphenyl)methyl]butan-1-amine
CID 103183382
4-methyl-2-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pentan-1-amine
CID 63498334
2-[(2-bromophenyl)methyl]-N-ethyl-5-methylhexan-1-amine
CID 63520892
2-(cyclopropylmethoxymethyl)-N-ethyl-3-(2-methylphenyl)propan-1-amine
CID 106930678
2-[(5-bromo-2-pyridinyl)methyl]-N-ethyl-3-(2-methylphenyl)propan-1-amine
CID 104810521
2-[(2-bromophenyl)methyl]-N-ethylheptan-1-amine
CID 55221533
2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol
CID 116627901
N-ethyl-3-methyl-4-(2-methylphenyl)butan-1-amine
CID 81019266

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine?
The IUPAC name of N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine (CID 116617665) is N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine.
What is the SMILES notation for N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine?
The canonical SMILES for N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine is CCNCC(CCSC(F)(F)F)Cc1ccccc1C.
What is the InChIKey of N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine?
The InChIKey is NLJQZULHPHFGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NS/c1-3-19-11-13(8-9-20-15(16,17)18)10-14-7-5-4-6-12(14)2/h4-7,13,19H,3,8-11H2,1-2H3.
What are the key properties of N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine?
N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine has a molecular weight of 305.41 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine is sourced from PubChem (CID 116617665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).