N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine

C12H22F3NOS — CID 110209329

IUPACN-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine
SMILESCC(CCNC1CCCC(C(F)(F)F)C1)S(C)=O
InChIInChI=1S/C12H22F3NOS/c1-9(18(2)17)6-7-16-11-5-3-4-10(8-11)12(13,14)15/h9-11,16H,3-8H2,1-2H3
InChIKeyMGQMONDQBXSRLZ-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.85
Rot. Bonds5

About N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine

N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 110209329) has the molecular formula C12H22F3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID110209329
Molecular FormulaC12H22F3NOS
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC NameN-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine
SMILESCC(CCNC1CCCC(C(F)(F)F)C1)S(C)=O
InChIInChI=1S/C12H22F3NOS/c1-9(18(2)17)6-7-16-11-5-3-4-10(8-11)12(13,14)15/h9-11,16H,3-8H2,1-2H3
InChIKeyMGQMONDQBXSRLZ-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine (CID 110209329) is N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine is CC(CCNC1CCCC(C(F)(F)F)C1)S(C)=O.
What is the InChIKey of N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is MGQMONDQBXSRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NOS/c1-9(18(2)17)6-7-16-11-5-3-4-10(8-11)12(13,14)15/h9-11,16H,3-8H2,1-2H3.
What are the key properties of N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine?
N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 285.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 110209329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).