3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine

C10H18F3NOS — CID 81333902

IUPAC3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine
SMILESNCCC(S(=O)CC1CCCC1)C(F)(F)F
InChIInChI=1S/C10H18F3NOS/c11-10(12,13)9(5-6-14)16(15)7-8-3-1-2-4-8/h8-9H,1-7,14H2
InChIKeyZCOSDJLCDPRLBE-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.20
Rot. Bonds5

About 3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine

3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine (PubChem CID 81333902) has the molecular formula C10H18F3NOS and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine
PubChem CID81333902
Molecular FormulaC10H18F3NOS
Molecular Weight257.32 g/mol
Exact Mass257.11
IUPAC Name3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine
SMILESNCCC(S(=O)CC1CCCC1)C(F)(F)F
InChIInChI=1S/C10H18F3NOS/c11-10(12,13)9(5-6-14)16(15)7-8-3-1-2-4-8/h8-9H,1-7,14H2
InChIKeyZCOSDJLCDPRLBE-UHFFFAOYSA-N
XLogP2.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine (CID 81333902) is 3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine is NCCC(S(=O)CC1CCCC1)C(F)(F)F.
What is the InChIKey of 3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is ZCOSDJLCDPRLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NOS/c11-10(12,13)9(5-6-14)16(15)7-8-3-1-2-4-8/h8-9H,1-7,14H2.
What are the key properties of 3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine?
3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 257.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfinyl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 81333902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).