7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine

C9H19F3N2S — CID 129095905

IUPAC7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine
SMILESCC(N)C(CCCCSCN)C(F)(F)F
InChIInChI=1S/C9H19F3N2S/c1-7(14)8(9(10,11)12)4-2-3-5-15-6-13/h7-8H,2-6,13-14H2,1H3
InChIKeySHSGOIQQTZNLBY-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.33
Rot. Bonds7

About 7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine

7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine (PubChem CID 129095905) has the molecular formula C9H19F3N2S and a molecular weight of 244.33 g/mol. Its IUPAC name is 7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine.

Molecular Properties

Compound Name7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine
PubChem CID129095905
Molecular FormulaC9H19F3N2S
Molecular Weight244.33 g/mol
Exact Mass244.12
IUPAC Name7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine
SMILESCC(N)C(CCCCSCN)C(F)(F)F
InChIInChI=1S/C9H19F3N2S/c1-7(14)8(9(10,11)12)4-2-3-5-15-6-13/h7-8H,2-6,13-14H2,1H3
InChIKeySHSGOIQQTZNLBY-UHFFFAOYSA-N
XLogP2.33
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine?
The IUPAC name of 7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine (CID 129095905) is 7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine.
What is the SMILES notation for 7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine?
The canonical SMILES for 7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine is CC(N)C(CCCCSCN)C(F)(F)F.
What is the InChIKey of 7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine?
The InChIKey is SHSGOIQQTZNLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N2S/c1-7(14)8(9(10,11)12)4-2-3-5-15-6-13/h7-8H,2-6,13-14H2,1H3.
What are the key properties of 7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine?
7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine has a molecular weight of 244.33 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine is sourced from PubChem (CID 129095905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).