[2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine

C14H28F3NOS — CID 129095948

IUPAC[2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine
SMILESCCC(C(F)(F)F)C(C)(C)CCOC(C)(C)CSCN
InChIInChI=1S/C14H28F3NOS/c1-6-11(14(15,16)17)12(2,3)7-8-19-13(4,5)9-20-10-18/h11H,6-10,18H2,1-5H3
InChIKeyJFSJERJIKVTLKL-UHFFFAOYSA-N
MW315.45 g/mol
LogP4.44
Rot. Bonds9

About [2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine

[2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine (PubChem CID 129095948) has the molecular formula C14H28F3NOS and a molecular weight of 315.45 g/mol. Its IUPAC name is [2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine.

Molecular Properties

Compound Name[2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine
PubChem CID129095948
Molecular FormulaC14H28F3NOS
Molecular Weight315.45 g/mol
Exact Mass315.18
IUPAC Name[2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine
SMILESCCC(C(F)(F)F)C(C)(C)CCOC(C)(C)CSCN
InChIInChI=1S/C14H28F3NOS/c1-6-11(14(15,16)17)12(2,3)7-8-19-13(4,5)9-20-10-18/h11H,6-10,18H2,1-5H3
InChIKeyJFSJERJIKVTLKL-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-2-[3,3,5-trimethyl-4,4-bis(trifluoromethyl)hexoxy]propyl]sulfanylmethanamine
CID 130445993
3-methyl-3-(3,3,4-trimethylpentoxy)butan-1-amine
CID 153375570
3-methyl-3-(3-methylpentoxy)butan-1-amine
CID 89007846
1,1,1-trifluoro-2-(fluoromethyl)-3-methyl-3-(3,3,3-trifluoropropoxy)pentane
CID 123625651
(4S)-1,1,1-trifluoro-4,6-dimethyl-2-(trifluoromethyl)octane
CID 162565370
N-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[2,3-difluoro-3-methyl-2-(trifluoromethyl)butoxy]-3-methyl-2-(trifluoromethyl)butanamide
CID 157036929
N-[4-(1-amino-2-methylpropan-2-yl)oxy-2-methylbutan-2-yl]formamide
CID 166659477
3-(3,3-dimethylpentoxy)-3-methylbutan-1-amine
CID 91197205
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
CID 88566862
4-(1-amino-2-methylpropan-2-yl)oxy-2-ethyl-2-methylbutanoic acid
CID 87061140
3-methyl-3-(3-methylbut-3-enoxy)butan-1-amine
CID 155082784
4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanal
CID 155257512

Frequently Asked Questions

What is the IUPAC name of [2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine?
The IUPAC name of [2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine (CID 129095948) is [2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine.
What is the SMILES notation for [2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine?
The canonical SMILES for [2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine is CCC(C(F)(F)F)C(C)(C)CCOC(C)(C)CSCN.
What is the InChIKey of [2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine?
The InChIKey is JFSJERJIKVTLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3NOS/c1-6-11(14(15,16)17)12(2,3)7-8-19-13(4,5)9-20-10-18/h11H,6-10,18H2,1-5H3.
What are the key properties of [2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine?
[2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine has a molecular weight of 315.45 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,3-dimethyl-4-(trifluoromethyl)hexoxy]-2-methylpropyl]sulfanylmethanamine is sourced from PubChem (CID 129095948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).