N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine

C14H20F3NO2S — CID 115850631

IUPACN-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCCNC(c1cccc(C(F)(F)F)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H20F3NO2S/c1-5-18-12(13(2,3)21(4,19)20)10-7-6-8-11(9-10)14(15,16)17/h6-9,12,18H,5H2,1-4H3
InChIKeyVVFAYYFHXVEYEK-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.18
Rot. Bonds5

About N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine

N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 115850631) has the molecular formula C14H20F3NO2S and a molecular weight of 323.38 g/mol. Its IUPAC name is N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID115850631
Molecular FormulaC14H20F3NO2S
Molecular Weight323.38 g/mol
Exact Mass323.12
IUPAC NameN-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCCNC(c1cccc(C(F)(F)F)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H20F3NO2S/c1-5-18-12(13(2,3)21(4,19)20)10-7-6-8-11(9-10)14(15,16)17/h6-9,12,18H,5H2,1-4H3
InChIKeyVVFAYYFHXVEYEK-UHFFFAOYSA-N
XLogP3.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 115850671
N-ethyl-2-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64675011
N-ethyl-2-methyl-2-methylsulfonyl-1-pyridin-3-ylpropan-1-amine
CID 115799186
1-(2,3-difluorophenyl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
CID 115861858
N,3-diethyl-1-[3-(trifluoromethyl)phenyl]pentan-1-amine
CID 82920537
N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 115830913
N-[3-bicyclo[3.1.0]hexanyl-[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115850632
1-(3-ethoxyphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
CID 105022167
N-[pyrimidin-2-yl-[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 62789684
N-ethyl-2-propan-2-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64633057
N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 115852186
N-ethyl-2-propylsulfinyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64652363

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 115850631) is N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine is CCNC(c1cccc(C(F)(F)F)c1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is VVFAYYFHXVEYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2S/c1-5-18-12(13(2,3)21(4,19)20)10-7-6-8-11(9-10)14(15,16)17/h6-9,12,18H,5H2,1-4H3.
What are the key properties of N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine?
N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 323.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 115850631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).