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

C9H18F3NOS — CID 107766893

IUPAC3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine
SMILESCCCCCS(=O)CC(CN)C(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-2-3-4-5-15(14)7-8(6-13)9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyRZVNVNZFYJOCQA-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.06
Rot. Bonds7

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

3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine (PubChem CID 107766893) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine
PubChem CID107766893
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine
SMILESCCCCCS(=O)CC(CN)C(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-2-3-4-5-15(14)7-8(6-13)9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyRZVNVNZFYJOCQA-UHFFFAOYSA-N
XLogP2.06
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
3-(5,5,5-Trifluoropentylsulfonyl)propan-1-amine
CID 86696841
2-Methyl-2-(4,4,4-trifluorobutylsulfonyl)propan-1-amine
CID 87112802
3-[(RS)-(4,4,5,5,5-Pentafluoropentyl)sulphinyl]propane-1-amine
CID 88121082
5-(4,4,5,5,5-Pentafluoropentylsulfinyl)pentan-2-amine
CID 89615306
3-Methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
CID 142791534

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine (CID 107766893) is 3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine is CCCCCS(=O)CC(CN)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine?
The InChIKey is RZVNVNZFYJOCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-2-3-4-5-15(14)7-8(6-13)9(10,11)12/h8H,2-7,13H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine?
3,3,3-trifluoro-2-(pentylsulfinylmethyl)propan-1-amine has a molecular weight of 245.31 g/mol, XLogP of 2.06, 7 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-(pentylsulfinylmethyl)propan-1-amine is sourced from PubChem (CID 107766893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).