5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine

C13H20F3N — CID 123386403

IUPAC5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine
SMILESCN(CC(F)(F)F)C1C=CC=C(C(C)(C)C)C1
InChIInChI=1S/C13H20F3N/c1-12(2,3)10-6-5-7-11(8-10)17(4)9-13(14,15)16/h5-7,11H,8-9H2,1-4H3
InChIKeyQGHQKKFSOKAJIC-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.78
Rot. Bonds2

About 5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine

5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 123386403) has the molecular formula C13H20F3N and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine
PubChem CID123386403
Molecular FormulaC13H20F3N
Molecular Weight247.30 g/mol
Exact Mass247.15
IUPAC Name5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine
SMILESCN(CC(F)(F)F)C1C=CC=C(C(C)(C)C)C1
InChIInChI=1S/C13H20F3N/c1-12(2,3)10-6-5-7-11(8-10)17(4)9-13(14,15)16/h5-7,11H,8-9H2,1-4H3
InChIKeyQGHQKKFSOKAJIC-UHFFFAOYSA-N
XLogP3.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-ethyl-1-fluoro-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
CID 23123337
7,10-difluoro-2,2,4-trimethyl-3,4a-dihydro-1H-indeno[2,1-f]quinoline
CID 23433655
1-fluoro-N-hexyl-N-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 69896644
1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
CID 87882851
7-Fluoro-2-propan-2-yl-1,3,4,5-tetrahydrocyclohepta[c]pyridine
CID 91218244
6-(2,2-Dimethylpropyl)-1,3-dimethyl-3-(2-methylprop-1-enyl)-4-(trifluoromethyl)-2,6-dihydropyridine
CID 123621058
N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine
CID 131995465
N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine
CID 138518701
N-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-prop-2-enylpropan-2-amine
CID 138519121
(1E,2R)-N-[3-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]propan-2-amine
CID 138663224
(3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine
CID 139541456
N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine
CID 142550065

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine (CID 123386403) is 5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine is CN(CC(F)(F)F)C1C=CC=C(C(C)(C)C)C1.
What is the InChIKey of 5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is QGHQKKFSOKAJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N/c1-12(2,3)10-6-5-7-11(8-10)17(4)9-13(14,15)16/h5-7,11H,8-9H2,1-4H3.
What are the key properties of 5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine?
5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 247.30 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 123386403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).