1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine

C22H29F2NO — CID 163698559

IUPAC1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine
SMILESCNCC1=CC(C)(C)C=C(C(F)(F)OC2=CC(C)(C)C=C(C)C=C2)C=C1
InChIInChI=1S/C22H29F2NO/c1-16-7-10-19(14-20(2,3)11-16)26-22(23,24)18-9-8-17(15-25-6)12-21(4,5)13-18/h7-14,25H,15H2,1-6H3
InChIKeyJYZKEJCZFFHUHW-UHFFFAOYSA-N
MW361.48 g/mol
LogP5.69
Rot. Bonds5

About 1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine

1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine (PubChem CID 163698559) has the molecular formula C22H29F2NO and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine
PubChem CID163698559
Molecular FormulaC22H29F2NO
Molecular Weight361.48 g/mol
Exact Mass361.22
IUPAC Name1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine
SMILESCNCC1=CC(C)(C)C=C(C(F)(F)OC2=CC(C)(C)C=C(C)C=C2)C=C1
InChIInChI=1S/C22H29F2NO/c1-16-7-10-19(14-20(2,3)11-16)26-22(23,24)18-9-8-17(15-25-6)12-21(4,5)13-18/h7-14,25H,15H2,1-6H3
InChIKeyJYZKEJCZFFHUHW-UHFFFAOYSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine with MolForge

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Related Compounds

(3Z)-N-methyl-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dien-1-amine
CID 143043496
N-methyl-1-[5-(trifluoromethoxy)cyclohepta-1,4,6-trien-1-yl]methanamine
CID 142837118

Frequently Asked Questions

What is the IUPAC name of 1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine (CID 163698559) is 1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine is CNCC1=CC(C)(C)C=C(C(F)(F)OC2=CC(C)(C)C=C(C)C=C2)C=C1.
What is the InChIKey of 1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine?
The InChIKey is JYZKEJCZFFHUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NO/c1-16-7-10-19(14-20(2,3)11-16)26-22(23,24)18-9-8-17(15-25-6)12-21(4,5)13-18/h7-14,25H,15H2,1-6H3.
What are the key properties of 1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine?
1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine has a molecular weight of 361.48 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]-N-methylmethanamine is sourced from PubChem (CID 163698559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).