3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine

C9H18F3NO2S — CID 142791542

IUPAC3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine
SMILESCC(CCN)CS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(3-5-13)7-16(14,15)6-2-4-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyCQWYYMDAKKNHKW-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.73
Rot. Bonds7

About 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine

3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine (PubChem CID 142791542) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine
PubChem CID142791542
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine
SMILESCC(CCN)CS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(3-5-13)7-16(14,15)6-2-4-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyCQWYYMDAKKNHKW-UHFFFAOYSA-N
XLogP1.73
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]butan-1-amine
CID 86696847
3-(4,4,5,5,5-Pentafluoropentylsulfonyl)butan-1-amine
CID 57320744
3-[(2,2,3,3-Tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine
CID 58684090
4,4,4-Trifluoro-3-methylsulfonylbutan-1-amine
CID 64698266
3-(3,3,3-Trifluoropropylsulfonyl)butan-1-amine
CID 81195047
N-Methyl-4-[(3,3,3-trifluoropropyl)sulphonyl]butane-1-amine
CID 86696823
3-(5,5,5-Trifluoropentylsulfonyl)propan-1-amine
CID 86696841
N-Methyl-4-[(4,4,4-trifluorobutyl)sulphonyl]butane-1-amine
CID 86696845
4-(4,4,4-Trifluorobutylsulfonyl)butan-1-amine
CID 86696846
2-Methyl-2-(4,4,4-trifluorobutylsulfonyl)propan-1-amine
CID 87112802
5-(4,4,4-Trifluorobutylsulfonyl)pentan-2-amine
CID 89615044
5-(3,3,3-Trifluoropropylsulfonyl)pentan-2-amine
CID 89615237

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine?
The IUPAC name of 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine (CID 142791542) is 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine.
What is the SMILES notation for 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine?
The canonical SMILES for 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine is CC(CCN)CS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine?
The InChIKey is CQWYYMDAKKNHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-8(3-5-13)7-16(14,15)6-2-4-9(10,11)12/h8H,2-7,13H2,1H3.
What are the key properties of 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine?
3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine has a molecular weight of 261.31 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine is sourced from PubChem (CID 142791542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).