3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine

C11H21F3N2S — CID 129095722

IUPAC3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(N)C(C1CCC(SCN)CC1)C(F)(F)F
InChIInChI=1S/C11H21F3N2S/c1-7(16)10(11(12,13)14)8-2-4-9(5-3-8)17-6-15/h7-10H,2-6,15-16H2,1H3
InChIKeySYHLNLNEEKOUDV-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.72
Rot. Bonds4

About 3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine

3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 129095722) has the molecular formula C11H21F3N2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound Name3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine
PubChem CID129095722
Molecular FormulaC11H21F3N2S
Molecular Weight270.36 g/mol
Exact Mass270.14
IUPAC Name3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(N)C(C1CCC(SCN)CC1)C(F)(F)F
InChIInChI=1S/C11H21F3N2S/c1-7(16)10(11(12,13)14)8-2-4-9(5-3-8)17-6-15/h7-10H,2-6,15-16H2,1H3
InChIKeySYHLNLNEEKOUDV-UHFFFAOYSA-N
XLogP2.72
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of 3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine (CID 129095722) is 3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for 3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for 3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine is CC(N)C(C1CCC(SCN)CC1)C(F)(F)F.
What is the InChIKey of 3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is SYHLNLNEEKOUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2S/c1-7(16)10(11(12,13)14)8-2-4-9(5-3-8)17-6-15/h7-10H,2-6,15-16H2,1H3.
What are the key properties of 3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine?
3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 270.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethylsulfanyl)cyclohexyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 129095722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).