3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine

C10H18F3NS — CID 63119283

IUPAC3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine
SMILESCC(N)C(SCC1CCCC1)C(F)(F)F
InChIInChI=1S/C10H18F3NS/c1-7(14)9(10(11,12)13)15-6-8-4-2-3-5-8/h7-9H,2-6,14H2,1H3
InChIKeyZQVBQRIWMVNUQO-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.19
Rot. Bonds4

About 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine

3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine (PubChem CID 63119283) has the molecular formula C10H18F3NS and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine
PubChem CID63119283
Molecular FormulaC10H18F3NS
Molecular Weight241.32 g/mol
Exact Mass241.11
IUPAC Name3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine
SMILESCC(N)C(SCC1CCCC1)C(F)(F)F
InChIInChI=1S/C10H18F3NS/c1-7(14)9(10(11,12)13)15-6-8-4-2-3-5-8/h7-9H,2-6,14H2,1H3
InChIKeyZQVBQRIWMVNUQO-UHFFFAOYSA-N
XLogP3.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine?
The IUPAC name of 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine (CID 63119283) is 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine is CC(N)C(SCC1CCCC1)C(F)(F)F.
What is the InChIKey of 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine?
The InChIKey is ZQVBQRIWMVNUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NS/c1-7(14)9(10(11,12)13)15-6-8-4-2-3-5-8/h7-9H,2-6,14H2,1H3.
What are the key properties of 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine?
3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine has a molecular weight of 241.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 63119283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).