3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine

C7H12F3NO2S — CID 58684554

IUPAC3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine
SMILESNCCCS(=O)(=O)CCC(F)=C(F)F
InChIInChI=1S/C7H12F3NO2S/c8-6(7(9)10)2-5-14(12,13)4-1-3-11/h1-5,11H2
InChIKeyRDYYZWDCKCLUSF-UHFFFAOYSA-N
MW231.24 g/mol
LogP1.22
Rot. Bonds6

About 3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine

3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine (PubChem CID 58684554) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine.

Molecular Properties

Compound Name3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine
PubChem CID58684554
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine
SMILESNCCCS(=O)(=O)CCC(F)=C(F)F
InChIInChI=1S/C7H12F3NO2S/c8-6(7(9)10)2-5-14(12,13)4-1-3-11/h1-5,11H2
InChIKeyRDYYZWDCKCLUSF-UHFFFAOYSA-N
XLogP1.22
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-aminopropylsulfonyl)propan-1-amine;dihydrochloride
CID 14585889
3-(2-fluoroethylsulfonyl)propan-1-amine
CID 58684365
4,5,5-trifluoropent-4-en-1-amine
CID 162606521
3,4,4-trifluorobut-3-ene-1-sulfonic acid
CID 87155665
2-(6-aminohexylsulfonyl)ethanol
CID 170917653
3-butylsulfonylpropan-1-amine
CID 43615632
bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone
CID 175058822
3-[(E)-pent-3-enyl]sulfonylpropan-1-amine
CID 58684847
3-(5-aminopentylsulfonyl)propan-1-ol
CID 170915360
5-(5-aminopentylsulfonyl)pentan-1-ol;hydrochloride
CID 170915824
3-(3-methylbutylsulfonyl)propan-1-amine
CID 59317374
6-amino-1-propylsulfonylhexan-3-one
CID 106736174

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine?
The IUPAC name of 3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine (CID 58684554) is 3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine.
What is the SMILES notation for 3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine?
The canonical SMILES for 3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine is NCCCS(=O)(=O)CCC(F)=C(F)F.
What is the InChIKey of 3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine?
The InChIKey is RDYYZWDCKCLUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c8-6(7(9)10)2-5-14(12,13)4-1-3-11/h1-5,11H2.
What are the key properties of 3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine?
3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine has a molecular weight of 231.24 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine is sourced from PubChem (CID 58684554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).