4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine

C10H18F3NS2 — CID 123307024

IUPAC4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine
SMILESNC(CCC1CCC(SS)CC1)C(F)(F)F
InChIInChI=1S/C10H18F3NS2/c11-10(12,13)9(14)6-3-7-1-4-8(16-15)5-2-7/h7-9,15H,1-6,14H2
InChIKeyHVRKEECFBWTZSC-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.79
Rot. Bonds4

About 4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine

4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine (PubChem CID 123307024) has the molecular formula C10H18F3NS2 and a molecular weight of 273.39 g/mol. Its IUPAC name is 4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine.

Molecular Properties

Compound Name4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine
PubChem CID123307024
Molecular FormulaC10H18F3NS2
Molecular Weight273.39 g/mol
Exact Mass273.08
IUPAC Name4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine
SMILESNC(CCC1CCC(SS)CC1)C(F)(F)F
InChIInChI=1S/C10H18F3NS2/c11-10(12,13)9(14)6-3-7-1-4-8(16-15)5-2-7/h7-9,15H,1-6,14H2
InChIKeyHVRKEECFBWTZSC-UHFFFAOYSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine?
The IUPAC name of 4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine (CID 123307024) is 4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine.
What is the SMILES notation for 4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine?
The canonical SMILES for 4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine is NC(CCC1CCC(SS)CC1)C(F)(F)F.
What is the InChIKey of 4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine?
The InChIKey is HVRKEECFBWTZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NS2/c11-10(12,13)9(14)6-3-7-1-4-8(16-15)5-2-7/h7-9,15H,1-6,14H2.
What are the key properties of 4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine?
4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine has a molecular weight of 273.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(disulfanyl)cyclohexyl]-1,1,1-trifluorobutan-2-amine is sourced from PubChem (CID 123307024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).