N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine

C13H24F3NO2S — CID 105113555

IUPACN-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine
SMILESCNC(CCCS(C)(=O)=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H24F3NO2S/c1-17-12(8-5-9-20(2,18)19)10-6-3-4-7-11(10)13(14,15)16/h10-12,17H,3-9H2,1-2H3
InChIKeyIIKXPFUSVOLPSG-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.77
Rot. Bonds6

About N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine

N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine (PubChem CID 105113555) has the molecular formula C13H24F3NO2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine
PubChem CID105113555
Molecular FormulaC13H24F3NO2S
Molecular Weight315.40 g/mol
Exact Mass315.15
IUPAC NameN-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine
SMILESCNC(CCCS(C)(=O)=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H24F3NO2S/c1-17-12(8-5-9-20(2,18)19)10-6-3-4-7-11(10)13(14,15)16/h10-12,17H,3-9H2,1-2H3
InChIKeyIIKXPFUSVOLPSG-UHFFFAOYSA-N
XLogP2.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine
CID 70652457
2-Methyl-3-propan-2-ylsulfonyl-4-propyl-6-(trifluoromethyl)piperidine
CID 156508692
3-Butan-2-yl-2-methyl-3-propan-2-ylsulfonyl-6-(trifluoromethyl)piperidine
CID 167269058
N-(1-methylsulfonylpropan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 64629735
N-(1-methylsulfonylpropan-2-yl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 64629737
N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 64630557
N-(2-methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 64754265
N-(3-methylsulfonylpropyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 64754878
3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 64755065
N-(3-methylsulfonylpropyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 64757996
3-methyl-1,1-dioxo-N-[3-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 64758178
N-(2-methylsulfonylethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 64758402

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine?
The IUPAC name of N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine (CID 105113555) is N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine.
What is the SMILES notation for N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine?
The canonical SMILES for N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine is CNC(CCCS(C)(=O)=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine?
The InChIKey is IIKXPFUSVOLPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO2S/c1-17-12(8-5-9-20(2,18)19)10-6-3-4-7-11(10)13(14,15)16/h10-12,17H,3-9H2,1-2H3.
What are the key properties of N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine?
N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine has a molecular weight of 315.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-amine is sourced from PubChem (CID 105113555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).