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

C14H26F3NO2S — CID 105113143

IUPACN-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H26F3NO2S/c1-3-18-13(5-4-10-21(2,19)20)11-6-8-12(9-7-11)14(15,16)17/h11-13,18H,3-10H2,1-2H3
InChIKeyBDGYPZCKWCWQDM-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.16
Rot. Bonds7

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

N-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine (PubChem CID 105113143) has the molecular formula C14H26F3NO2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine
PubChem CID105113143
Molecular FormulaC14H26F3NO2S
Molecular Weight329.43 g/mol
Exact Mass329.16
IUPAC NameN-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H26F3NO2S/c1-3-18-13(5-4-10-21(2,19)20)11-6-8-12(9-7-11)14(15,16)17/h11-13,18H,3-10H2,1-2H3
InChIKeyBDGYPZCKWCWQDM-UHFFFAOYSA-N
XLogP3.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.16
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-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine?
The IUPAC name of N-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine (CID 105113143) is N-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine.
What is the SMILES notation for N-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine?
The canonical SMILES for N-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine is CCNC(CCCS(C)(=O)=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine?
The InChIKey is BDGYPZCKWCWQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NO2S/c1-3-18-13(5-4-10-21(2,19)20)11-6-8-12(9-7-11)14(15,16)17/h11-13,18H,3-10H2,1-2H3.
What are the key properties of N-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine?
N-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine has a molecular weight of 329.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-amine is sourced from PubChem (CID 105113143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).