N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C14H26F3NS — CID 106426854

IUPACN-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCC(C)(C)C1CCC(CNCCSC(F)(F)F)CC1
InChIInChI=1S/C14H26F3NS/c1-13(2,3)12-6-4-11(5-7-12)10-18-8-9-19-14(15,16)17/h11-12,18H,4-10H2,1-3H3
InChIKeyIQTSIOFVVDYLSZ-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.68
Rot. Bonds5

About N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106426854) has the molecular formula C14H26F3NS and a molecular weight of 297.43 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106426854
Molecular FormulaC14H26F3NS
Molecular Weight297.43 g/mol
Exact Mass297.17
IUPAC NameN-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCC(C)(C)C1CCC(CNCCSC(F)(F)F)CC1
InChIInChI=1S/C14H26F3NS/c1-13(2,3)12-6-4-11(5-7-12)10-18-8-9-19-14(15,16)17/h11-12,18H,4-10H2,1-3H3
InChIKeyIQTSIOFVVDYLSZ-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.68
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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Related Compounds

N-[(4-tert-butylcyclohexyl)methyl]-2,2,2-trifluoroethanamine
CID 55111256
N-[(4-tert-butylcyclohexyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 104575086
N-[(4-tert-butylcyclohexyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 104575255
N-[(4-tert-butylcyclohexyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 104575256
(1S)-1-cyclohexyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891282
(1R)-1-cyclohexyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891283
N-[(1-methylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 105653759
N-[(3-methylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 105934151
N-[(4-tert-butylcyclohexyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 106289340
2-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 106426885
5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 106426987
4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 106427051

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106426854) is N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CC(C)(C)C1CCC(CNCCSC(F)(F)F)CC1.
What is the InChIKey of N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is IQTSIOFVVDYLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NS/c1-13(2,3)12-6-4-11(5-7-12)10-18-8-9-19-14(15,16)17/h11-12,18H,4-10H2,1-3H3.
What are the key properties of N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 297.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106426854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).