3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine

C9H18F3NOS — CID 107767500

IUPAC3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine
SMILESCC(C)CCS(=O)CC(CN)C(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-7(2)3-4-15(14)6-8(5-13)9(10,11)12/h7-8H,3-6,13H2,1-2H3
InChIKeyFVASKNJLSRXPEL-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.92
Rot. Bonds6

About 3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine

3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine (PubChem CID 107767500) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine
PubChem CID107767500
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine
SMILESCC(C)CCS(=O)CC(CN)C(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-7(2)3-4-15(14)6-8(5-13)9(10,11)12/h7-8H,3-6,13H2,1-2H3
InChIKeyFVASKNJLSRXPEL-UHFFFAOYSA-N
XLogP1.92
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,3,3-Trifluoropropylsulfinyl)propan-1-amine
CID 58684096
3-(2,2,2-Trifluoroethylsulfinyl)propan-1-amine
CID 58684156
3-(4,4,4-Trifluorobutylsulfinyl)propan-1-amine
CID 58684519
2-(4,4,4-Trifluorobutylsulfinyl)ethanamine
CID 58684777
3-(2,2-Difluoroethylsulfinyl)propan-1-amine
CID 58684917
3-[(2,2,3,3-Tetrafluorocyclobutyl)methylsulfinyl]propan-1-amine
CID 58684989
2-(3,3,3-Trifluoropropylsulfinyl)ethanamine
CID 81176381
2-Methyl-2-(4,4,4-trifluorobutylsulfonyl)propan-1-amine
CID 87112802
3-Methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine
CID 142791533
3-Methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
CID 142791534
3-Methyl-4-(3,3,3-trifluoropropylsulfonyl)butan-1-amine
CID 142791535
3-Methyl-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-amine
CID 142791539

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine (CID 107767500) is 3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine is CC(C)CCS(=O)CC(CN)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine?
The InChIKey is FVASKNJLSRXPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-7(2)3-4-15(14)6-8(5-13)9(10,11)12/h7-8H,3-6,13H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine?
3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine has a molecular weight of 245.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-methylbutylsulfinylmethyl)propan-1-amine is sourced from PubChem (CID 107767500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).