N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine

C28H49F2N — CID 123543728

IUPACN-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine
SMILESC=CC1=C(CNC2C(CC)CC(F)CC(CC)CC2(C)C)CCC(F)C(CC)(CC)C1
InChIInChI=1S/C28H49F2N/c1-8-20-15-24(29)16-21(9-2)26(27(6,7)17-20)31-19-23-13-14-25(30)28(11-4,12-5)18-22(23)10-3/h10,20-21,24-26,31H,3,8-9,11-19H2,1-2,4-7H3
InChIKeyHXMJDNLYDSNPEM-UHFFFAOYSA-N
MW437.70 g/mol
LogP8.36
Rot. Bonds8

About N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine

N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine (PubChem CID 123543728) has the molecular formula C28H49F2N and a molecular weight of 437.70 g/mol. Its IUPAC name is N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine.

Molecular Properties

Compound NameN-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine
PubChem CID123543728
Molecular FormulaC28H49F2N
Molecular Weight437.70 g/mol
Exact Mass437.38
IUPAC NameN-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine
SMILESC=CC1=C(CNC2C(CC)CC(F)CC(CC)CC2(C)C)CCC(F)C(CC)(CC)C1
InChIInChI=1S/C28H49F2N/c1-8-20-15-24(29)16-21(9-2)26(27(6,7)17-20)31-19-23-13-14-25(30)28(11-4,12-5)18-22(23)10-3/h10,20-21,24-26,31H,3,8-9,11-19H2,1-2,4-7H3
InChIKeyHXMJDNLYDSNPEM-UHFFFAOYSA-N
XLogP8.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.70
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine?
The IUPAC name of N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine (CID 123543728) is N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine.
What is the SMILES notation for N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine?
The canonical SMILES for N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine is C=CC1=C(CNC2C(CC)CC(F)CC(CC)CC2(C)C)CCC(F)C(CC)(CC)C1.
What is the InChIKey of N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine?
The InChIKey is HXMJDNLYDSNPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49F2N/c1-8-20-15-24(29)16-21(9-2)26(27(6,7)17-20)31-19-23-13-14-25(30)28(11-4,12-5)18-22(23)10-3/h10,20-21,24-26,31H,3,8-9,11-19H2,1-2,4-7H3.
What are the key properties of N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine?
N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine has a molecular weight of 437.70 g/mol, XLogP of 8.36, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethenyl-4,4-diethyl-5-fluorocyclohepten-1-yl)methyl]-4,8-diethyl-6-fluoro-2,2-dimethylcyclooctan-1-amine is sourced from PubChem (CID 123543728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).