1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine

C17H23F2NO — CID 106656311

IUPAC1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine
SMILESCNC(/C1=C/CCCCCC1)c1ccccc1OC(F)F
InChIInChI=1S/C17H23F2NO/c1-20-16(13-9-5-3-2-4-6-10-13)14-11-7-8-12-15(14)21-17(18)19/h7-9,11-12,16-17,20H,2-6,10H2,1H3/b13-9+
InChIKeyNUOUFSYUFOSWKP-UKTHLTGXSA-N
MW295.37 g/mol
LogP4.83
Rot. Bonds5

About 1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine

1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine (PubChem CID 106656311) has the molecular formula C17H23F2NO and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine
PubChem CID106656311
Molecular FormulaC17H23F2NO
Molecular Weight295.37 g/mol
Exact Mass295.17
IUPAC Name1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine
SMILESCNC(/C1=C/CCCCCC1)c1ccccc1OC(F)F
InChIInChI=1S/C17H23F2NO/c1-20-16(13-9-5-3-2-4-6-10-13)14-11-7-8-12-15(14)21-17(18)19/h7-9,11-12,16-17,20H,2-6,10H2,1H3/b13-9+
InChIKeyNUOUFSYUFOSWKP-UKTHLTGXSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohepten-1-yl)-1-(2,3-dimethoxyphenyl)-N-methylmethanamine
CID 106657148
1-(cyclohexen-1-yl)-1-[4-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 62080331
1-(cyclohexen-1-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81477313
1-[2-(difluoromethoxy)phenyl]-1-(2,3-dihydrofuran-5-yl)-N-methylmethanamine
CID 102653477
1-[(1E)-cycloocten-1-yl]-1-(2-methoxy-3-pyridinyl)-N-methylmethanamine
CID 106656781
1-[(1E)-cycloocten-1-yl]-1-(3-methoxy-4-pyridinyl)-N-methylmethanamine
CID 106656528
1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
CID 115368980
1-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 43481244
1-(cyclohepten-1-yl)-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 55034371
1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine
CID 107947117
1-[2-(difluoromethoxy)phenyl]-1-(4-ethylphenyl)-N-methylmethanamine
CID 43484647
1-(4-chloro-2-methoxyphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 62077826

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine (CID 106656311) is 1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine is CNC(/C1=C/CCCCCC1)c1ccccc1OC(F)F.
What is the InChIKey of 1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine?
The InChIKey is NUOUFSYUFOSWKP-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H23F2NO/c1-20-16(13-9-5-3-2-4-6-10-13)14-11-7-8-12-15(14)21-17(18)19/h7-9,11-12,16-17,20H,2-6,10H2,1H3/b13-9+.
What are the key properties of 1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine?
1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine has a molecular weight of 295.37 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-cycloocten-1-yl]-1-[2-(difluoromethoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 106656311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).