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

C9H17F3N2S — CID 103366202

IUPAC3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine
SMILESNCC(CN1CCCSCC1)C(F)(F)F
InChIInChI=1S/C9H17F3N2S/c10-9(11,12)8(6-13)7-14-2-1-4-15-5-3-14/h8H,1-7,13H2
InChIKeyNLTJAXCKFAXGPN-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.56
Rot. Bonds3

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

3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine (PubChem CID 103366202) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine
PubChem CID103366202
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine
SMILESNCC(CN1CCCSCC1)C(F)(F)F
InChIInChI=1S/C9H17F3N2S/c10-9(11,12)8(6-13)7-14-2-1-4-15-5-3-14/h8H,1-7,13H2
InChIKeyNLTJAXCKFAXGPN-UHFFFAOYSA-N
XLogP1.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 103366446
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CID 103366469
CID 103366469
CID 103368585
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CID 105561152
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CID 107455210
CID 107455210
CID 113961374
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CID 126985322
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CID 127001339
CID 127001339

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine (CID 103366202) is 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine is NCC(CN1CCCSCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine?
The InChIKey is NLTJAXCKFAXGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c10-9(11,12)8(6-13)7-14-2-1-4-15-5-3-14/h8H,1-7,13H2.
What are the key properties of 3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine?
3,3,3-trifluoro-2-(1,4-thiazepan-4-ylmethyl)propan-1-amine has a molecular weight of 242.31 g/mol, XLogP of 1.56, 3 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-ylmethyl)propan-1-amine is sourced from PubChem (CID 103366202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).