5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine

C18H20F3NO2S — CID 118519663

IUPAC5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine
SMILESNCCCCC(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO2S/c19-18(20,21)15-9-11-16(12-10-15)25(23,24)17(8-4-5-13-22)14-6-2-1-3-7-14/h1-3,6-7,9-12,17H,4-5,8,13,22H2
InChIKeyIQKUMZRJDMYFNU-UHFFFAOYSA-N
MW371.42 g/mol
LogP4.35
Rot. Bonds7

About 5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine

5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine (PubChem CID 118519663) has the molecular formula C18H20F3NO2S and a molecular weight of 371.42 g/mol. Its IUPAC name is 5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine.

Molecular Properties

Compound Name5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine
PubChem CID118519663
Molecular FormulaC18H20F3NO2S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine
SMILESNCCCCC(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO2S/c19-18(20,21)15-9-11-16(12-10-15)25(23,24)17(8-4-5-13-22)14-6-2-1-3-7-14/h1-3,6-7,9-12,17H,4-5,8,13,22H2
InChIKeyIQKUMZRJDMYFNU-UHFFFAOYSA-N
XLogP4.35
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 54.35
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

1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene
CID 23028576
(2S)-2-(4-methoxyphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 9168217
(2R)-2-(benzenesulfonyl)-2-phenylethanamine
CID 9161755
(2S)-2-(4-fluorophenyl)sulfonyl-2-phenylethanamine
CID 9161758
(2R)-2-(4-chlorophenyl)sulfonyl-2-phenylethanamine
CID 9161767
1-(2-methylsulfonyl-2-phenylethyl)-4-(trifluoromethyl)benzene
CID 173278005
1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
CID 154349381
3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine
CID 57101391
[3-(benzenesulfonyl)-3-phenylpropyl]benzene
CID 174743657
1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid
CID 22763809
(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 3058750
[(2R)-2-(4-fluorophenyl)sulfonyl-2-phenylethyl]azanium
CID 9161761

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine?
The IUPAC name of 5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine (CID 118519663) is 5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine.
What is the SMILES notation for 5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine?
The canonical SMILES for 5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine is NCCCCC(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine?
The InChIKey is IQKUMZRJDMYFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2S/c19-18(20,21)15-9-11-16(12-10-15)25(23,24)17(8-4-5-13-22)14-6-2-1-3-7-14/h1-3,6-7,9-12,17H,4-5,8,13,22H2.
What are the key properties of 5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine?
5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine has a molecular weight of 371.42 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine is sourced from PubChem (CID 118519663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).