2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine

C12H20F3NO2S — CID 123314763

IUPAC2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine
SMILESCCC=CC(=CCS(=O)(=O)C(C)(C)CN)C(F)(F)F
InChIInChI=1S/C12H20F3NO2S/c1-4-5-6-10(12(13,14)15)7-8-19(17,18)11(2,3)9-16/h5-7H,4,8-9,16H2,1-3H3
InChIKeyOQTHFVMOPIUGEA-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.59
Rot. Bonds6

About 2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine

2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine (PubChem CID 123314763) has the molecular formula C12H20F3NO2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine
PubChem CID123314763
Molecular FormulaC12H20F3NO2S
Molecular Weight299.36 g/mol
Exact Mass299.12
IUPAC Name2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine
SMILESCCC=CC(=CCS(=O)(=O)C(C)(C)CN)C(F)(F)F
InChIInChI=1S/C12H20F3NO2S/c1-4-5-6-10(12(13,14)15)7-8-19(17,18)11(2,3)9-16/h5-7H,4,8-9,16H2,1-3H3
InChIKeyOQTHFVMOPIUGEA-UHFFFAOYSA-N
XLogP2.59
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(Trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine
CID 101004129
N-[(3Z,5Z)-3-(fluoromethyl)octa-3,5-dienyl]ethanesulfonamide
CID 143860161
2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine
CID 162579881
6-Butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine
CID 90768156
(2E,4E)-2-ethenyl-5-ethylsulfonylhexa-2,4-dien-1-amine
CID 129034983
(2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine
CID 139418819

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine?
The IUPAC name of 2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine (CID 123314763) is 2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine.
What is the SMILES notation for 2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine?
The canonical SMILES for 2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine is CCC=CC(=CCS(=O)(=O)C(C)(C)CN)C(F)(F)F.
What is the InChIKey of 2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine?
The InChIKey is OQTHFVMOPIUGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2S/c1-4-5-6-10(12(13,14)15)7-8-19(17,18)11(2,3)9-16/h5-7H,4,8-9,16H2,1-3H3.
What are the key properties of 2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine?
2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine has a molecular weight of 299.36 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine is sourced from PubChem (CID 123314763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).