2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine

C10H19F3N2S — CID 107453267

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine
SMILESCC1(C)CCN(C(CN)C(F)(F)F)CCS1
InChIInChI=1S/C10H19F3N2S/c1-9(2)3-4-15(5-6-16-9)8(7-14)10(11,12)13/h8H,3-7,14H2,1-2H3
InChIKeyQBBBFRIQGWSBNM-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.09
Rot. Bonds2

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine (PubChem CID 107453267) has the molecular formula C10H19F3N2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine
PubChem CID107453267
Molecular FormulaC10H19F3N2S
Molecular Weight256.34 g/mol
Exact Mass256.12
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine
SMILESCC1(C)CCN(C(CN)C(F)(F)F)CCS1
InChIInChI=1S/C10H19F3N2S/c1-9(2)3-4-15(5-6-16-9)8(7-14)10(11,12)13/h8H,3-7,14H2,1-2H3
InChIKeyQBBBFRIQGWSBNM-UHFFFAOYSA-N
XLogP2.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine (CID 107453267) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine is CC1(C)CCN(C(CN)C(F)(F)F)CCS1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine?
The InChIKey is QBBBFRIQGWSBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2S/c1-9(2)3-4-15(5-6-16-9)8(7-14)10(11,12)13/h8H,3-7,14H2,1-2H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine has a molecular weight of 256.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 107453267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).