4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

C14H26F3NS — CID 106427209

IUPAC4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C14H26F3NS/c1-4-13(2,3)11-5-7-12(8-6-11)18-9-10-19-14(15,16)17/h11-12,18H,4-10H2,1-3H3
InChIKeyPNDCWQGWEGYVLP-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.82
Rot. Bonds6

About 4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (PubChem CID 106427209) has the molecular formula C14H26F3NS and a molecular weight of 297.43 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
PubChem CID106427209
Molecular FormulaC14H26F3NS
Molecular Weight297.43 g/mol
Exact Mass297.17
IUPAC Name4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C14H26F3NS/c1-4-13(2,3)11-5-7-12(8-6-11)18-9-10-19-14(15,16)17/h11-12,18H,4-10H2,1-3H3
InChIKeyPNDCWQGWEGYVLP-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The IUPAC name of 4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (CID 106427209) is 4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is CCC(C)(C)C1CCC(NCCSC(F)(F)F)CC1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The InChIKey is PNDCWQGWEGYVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NS/c1-4-13(2,3)11-5-7-12(8-6-11)18-9-10-19-14(15,16)17/h11-12,18H,4-10H2,1-3H3.
What are the key properties of 4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine has a molecular weight of 297.43 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 106427209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).