3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine

C8H15F3N2S — CID 61418523

IUPAC3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine
SMILESNCC(N1CCCSCC1)C(F)(F)F
InChIInChI=1S/C8H15F3N2S/c9-8(10,11)7(6-12)13-2-1-4-14-5-3-13/h7H,1-6,12H2
InChIKeyPKDPWXURIJEHMQ-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.31
Rot. Bonds2

About 3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine

3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 61418523) has the molecular formula C8H15F3N2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID61418523
Molecular FormulaC8H15F3N2S
Molecular Weight228.28 g/mol
Exact Mass228.09
IUPAC Name3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine
SMILESNCC(N1CCCSCC1)C(F)(F)F
InChIInChI=1S/C8H15F3N2S/c9-8(10,11)7(6-12)13-2-1-4-14-5-3-13/h7H,1-6,12H2
InChIKeyPKDPWXURIJEHMQ-UHFFFAOYSA-N
XLogP1.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine (CID 61418523) is 3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine is NCC(N1CCCSCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is PKDPWXURIJEHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S/c9-8(10,11)7(6-12)13-2-1-4-14-5-3-13/h7H,1-6,12H2.
What are the key properties of 3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine?
3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 228.28 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 61418523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).