1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine

C10H18F3NS2 — CID 79966317

IUPAC1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)C1CSCCS1
InChIInChI=1S/C10H18F3NS2/c1-2-14-8(3-4-10(11,12)13)9-7-15-5-6-16-9/h8-9,14H,2-7H2,1H3
InChIKeyAQCKRMZSLQQRDC-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.16
Rot. Bonds5

About 1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine

1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine (PubChem CID 79966317) has the molecular formula C10H18F3NS2 and a molecular weight of 273.39 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
PubChem CID79966317
Molecular FormulaC10H18F3NS2
Molecular Weight273.39 g/mol
Exact Mass273.08
IUPAC Name1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)C1CSCCS1
InChIInChI=1S/C10H18F3NS2/c1-2-14-8(3-4-10(11,12)13)9-7-15-5-6-16-9/h8-9,14H,2-7H2,1H3
InChIKeyAQCKRMZSLQQRDC-UHFFFAOYSA-N
XLogP3.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine (CID 79966317) is 1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine is CCNC(CCC(F)(F)F)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is AQCKRMZSLQQRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NS2/c1-2-14-8(3-4-10(11,12)13)9-7-15-5-6-16-9/h8-9,14H,2-7H2,1H3.
What are the key properties of 1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 273.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 79966317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).