N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine

C31H54FN — CID 123673126

IUPACN-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine
SMILESC=CC1=CC(CC)(CCCCC)C(F)CCC1CNC1C(C)=C(C)CCCC(CCC)C1C
InChIInChI=1S/C31H54FN/c1-8-12-13-20-31(11-4)21-26(10-3)28(18-19-29(31)32)22-33-30-24(6)23(5)16-14-17-27(15-9-2)25(30)7/h10,21,25,27-30,33H,3,8-9,11-20,22H2,1-2,4-7H3
InChIKeyWVFGEVIYCMCBQQ-UHFFFAOYSA-N
MW459.78 g/mol
LogP9.35
Rot. Bonds11

About N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine

N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine (PubChem CID 123673126) has the molecular formula C31H54FN and a molecular weight of 459.78 g/mol. Its IUPAC name is N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine
PubChem CID123673126
Molecular FormulaC31H54FN
Molecular Weight459.78 g/mol
Exact Mass459.42
IUPAC NameN-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine
SMILESC=CC1=CC(CC)(CCCCC)C(F)CCC1CNC1C(C)=C(C)CCCC(CCC)C1C
InChIInChI=1S/C31H54FN/c1-8-12-13-20-31(11-4)21-26(10-3)28(18-19-29(31)32)22-33-30-24(6)23(5)16-14-17-27(15-9-2)25(30)7/h10,21,25,27-30,33H,3,8-9,11-20,22H2,1-2,4-7H3
InChIKeyWVFGEVIYCMCBQQ-UHFFFAOYSA-N
XLogP9.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.78
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine?
The IUPAC name of N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine (CID 123673126) is N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine.
What is the SMILES notation for N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine?
The canonical SMILES for N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine is C=CC1=CC(CC)(CCCCC)C(F)CCC1CNC1C(C)=C(C)CCCC(CCC)C1C.
What is the InChIKey of N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine?
The InChIKey is WVFGEVIYCMCBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54FN/c1-8-12-13-20-31(11-4)21-26(10-3)28(18-19-29(31)32)22-33-30-24(6)23(5)16-14-17-27(15-9-2)25(30)7/h10,21,25,27-30,33H,3,8-9,11-20,22H2,1-2,4-7H3.
What are the key properties of N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine?
N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine has a molecular weight of 459.78 g/mol, XLogP of 9.35, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine is sourced from PubChem (CID 123673126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).