1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide

C12H21F3N2OS — CID 106428100

IUPAC1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
SMILESCC1CCC(CN)(C(=O)NCCSC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2OS/c1-9-2-4-11(8-16,5-3-9)10(18)17-6-7-19-12(13,14)15/h9H,2-8,16H2,1H3,(H,17,18)
InChIKeyCWBIUFIGDMPAPF-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.51
Rot. Bonds5

About 1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide

1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide (PubChem CID 106428100) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
PubChem CID106428100
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
SMILESCC1CCC(CN)(C(=O)NCCSC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2OS/c1-9-2-4-11(8-16,5-3-9)10(18)17-6-7-19-12(13,14)15/h9H,2-8,16H2,1H3,(H,17,18)
InChIKeyCWBIUFIGDMPAPF-UHFFFAOYSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-sulfanylethyl)-2-[4-(trifluoromethyl)cyclohexyl]acetamide
CID 177679662
1-(aminomethyl)-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 63226828
1-carbamothioyl-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 63227290
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81931417
N-(3-amino-2,2-dimethylpropyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81933965
1-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carboxamide
CID 103809161
2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
CID 103809183
2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide
CID 103809185
2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide
CID 104844357
1-carbamothioyl-N-(4,4,4-trifluorobutan-2-yl)cyclohexane-1-carboxamide
CID 105933753
1-(aminomethyl)-4-methyl-N-(4,4,4-trifluorobutan-2-yl)cyclohexane-1-carboxamide
CID 105937603
N-(4-amino-2,2-dimethylbutyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106139643

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide (CID 106428100) is 1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide is CC1CCC(CN)(C(=O)NCCSC(F)(F)F)CC1.
What is the InChIKey of 1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is CWBIUFIGDMPAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c1-9-2-4-11(8-16,5-3-9)10(18)17-6-7-19-12(13,14)15/h9H,2-8,16H2,1H3,(H,17,18).
What are the key properties of 1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide?
1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 298.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 106428100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).