2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine

C11H22F3NS — CID 116616646

IUPAC2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine
SMILESCCCNC(CCCSC(F)(F)F)C(C)C
InChIInChI=1S/C11H22F3NS/c1-4-7-15-10(9(2)3)6-5-8-16-11(12,13)14/h9-10,15H,4-8H2,1-3H3
InChIKeyDEJKKVWKLANARZ-UHFFFAOYSA-N
MW257.36 g/mol
LogP4.04
Rot. Bonds8

About 2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine

2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine (PubChem CID 116616646) has the molecular formula C11H22F3NS and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine.

Molecular Properties

Compound Name2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine
PubChem CID116616646
Molecular FormulaC11H22F3NS
Molecular Weight257.36 g/mol
Exact Mass257.14
IUPAC Name2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine
SMILESCCCNC(CCCSC(F)(F)F)C(C)C
InChIInChI=1S/C11H22F3NS/c1-4-7-15-10(9(2)3)6-5-8-16-11(12,13)14/h9-10,15H,4-8H2,1-3H3
InChIKeyDEJKKVWKLANARZ-UHFFFAOYSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5,6,6,6-pentafluoro-N-methyl-4-[2-[4-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-3-amine
CID 88226834
(2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine
CID 140997839
3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine
CID 146254139
(2R)-3-methyl-N-[(1R)-2,2,2-trifluoro-1-methylsulfanylethyl]butan-2-amine
CID 166766956
2-[(1,3-Difluoropropan-2-ylamino)methyl]pentane-1-thiol
CID 176676719
2-(1,1-Difluoroethyl)-5-methyl-3-methylsulfanylpiperidine
CID 176942873
N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 43434423
N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 43434511
N-(3-methylsulfanylpropyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434639
2-(cyclopentylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 63119998
N-ethyl-5,5,5-trifluoro-1-methylsulfanylpentan-2-amine
CID 64567635
5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine
CID 64567636

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine?
The IUPAC name of 2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine (CID 116616646) is 2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine.
What is the SMILES notation for 2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine?
The canonical SMILES for 2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine is CCCNC(CCCSC(F)(F)F)C(C)C.
What is the InChIKey of 2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine?
The InChIKey is DEJKKVWKLANARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NS/c1-4-7-15-10(9(2)3)6-5-8-16-11(12,13)14/h9-10,15H,4-8H2,1-3H3.
What are the key properties of 2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine?
2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine has a molecular weight of 257.36 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine is sourced from PubChem (CID 116616646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).