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

C13H24F3NO2S — CID 105113554

IUPACN-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine
SMILESCNC(CCCS(C)(=O)=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H24F3NO2S/c1-17-12(4-3-9-20(2,18)19)10-5-7-11(8-6-10)13(14,15)16/h10-12,17H,3-9H2,1-2H3
InChIKeyFRTFMOBQQJELPC-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.77
Rot. Bonds6

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

N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine (PubChem CID 105113554) has the molecular formula C13H24F3NO2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine
PubChem CID105113554
Molecular FormulaC13H24F3NO2S
Molecular Weight315.40 g/mol
Exact Mass315.15
IUPAC NameN-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine
SMILESCNC(CCCS(C)(=O)=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H24F3NO2S/c1-17-12(4-3-9-20(2,18)19)10-5-7-11(8-6-10)13(14,15)16/h10-12,17H,3-9H2,1-2H3
InChIKeyFRTFMOBQQJELPC-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
1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43730474
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43730757
1,1-dioxo-N-[3-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43747496
1,1-dioxo-N-[3-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 55158734
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 55160850
1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 63162770
1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine
CID 63923212
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine
CID 63923408
1,1-dioxo-N-[3-(trifluoromethyl)cyclohexyl]thian-3-amine
CID 63924394

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine?
The IUPAC name of N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine (CID 105113554) is N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine.
What is the SMILES notation for N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine?
The canonical SMILES for N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine is CNC(CCCS(C)(=O)=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine?
The InChIKey is FRTFMOBQQJELPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO2S/c1-17-12(4-3-9-20(2,18)19)10-5-7-11(8-6-10)13(14,15)16/h10-12,17H,3-9H2,1-2H3.
What are the key properties of N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine?
N-methyl-4-methylsulfonyl-1-[4-(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-[4-(trifluoromethyl)cyclohexyl]butan-1-amine is sourced from PubChem (CID 105113554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).