3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine

C17H18F3NO2S — CID 57101391

IUPAC3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine
SMILESCC(CCN)c1cccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H18F3NO2S/c1-12(9-10-21)13-3-2-4-16(11-13)24(22,23)15-7-5-14(6-8-15)17(18,19)20/h2-8,11-12H,9-10,21H2,1H3
InChIKeyIHPMQHYRDAQZIJ-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.99
Rot. Bonds5

About 3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine

3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine (PubChem CID 57101391) has the molecular formula C17H18F3NO2S and a molecular weight of 357.40 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine
PubChem CID57101391
Molecular FormulaC17H18F3NO2S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Name3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine
SMILESCC(CCN)c1cccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H18F3NO2S/c1-12(9-10-21)13-3-2-4-16(11-13)24(22,23)15-7-5-14(6-8-15)17(18,19)20/h2-8,11-12H,9-10,21H2,1H3
InChIKeyIHPMQHYRDAQZIJ-UHFFFAOYSA-N
XLogP3.99
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2-fluoro-2-methylpropyl)phenyl]butan-1-amine
CID 117320874
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
5-phenyl-5-[4-(trifluoromethyl)phenyl]sulfonylpentan-1-amine
CID 118519663
3-[3-(2-methoxypropan-2-yl)phenyl]butan-1-amine
CID 115113501
4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584831
3-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine
CID 117107346
5-methyl-3-[3-(trifluoromethyl)phenyl]hexan-1-amine
CID 112509136
(4S)-4-[3-(trifluoromethyl)phenyl]pentane-2-sulfonamide
CID 164942055
3-[3-(2-chlorophenyl)phenyl]butan-1-amine
CID 82542690
2-[3-(2-fluoropropan-2-yl)phenyl]propan-1-amine
CID 84666450
N-(2-phenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43012056
N-(1-aminohexan-2-yl)-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119992966

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine?
The IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine (CID 57101391) is 3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine is CC(CCN)c1cccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine?
The InChIKey is IHPMQHYRDAQZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2S/c1-12(9-10-21)13-3-2-4-16(11-13)24(22,23)15-7-5-14(6-8-15)17(18,19)20/h2-8,11-12H,9-10,21H2,1H3.
What are the key properties of 3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine?
3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine has a molecular weight of 357.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)phenyl]sulfonylphenyl]butan-1-amine is sourced from PubChem (CID 57101391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).