N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine

C31H36FN — CID 130347622

IUPACN-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine
SMILESC#CC1(C)C=CC(C=CC#CC2(C)C=CC(C(=C)N(C)C(C(=C)C)C3(C)CC3F)=CC2)=CC1
InChIInChI=1S/C31H36FN/c1-9-29(5)18-13-25(14-19-29)12-10-11-17-30(6)20-15-26(16-21-30)24(4)33(8)28(23(2)3)31(7)22-27(31)32/h1,10,12-16,18,20,27-28H,2,4,19,21-22H2,3,5-8H3
InChIKeyQMHBRHKLJVDEGV-UHFFFAOYSA-N
MW441.63 g/mol
LogP7.10
Rot. Bonds6

About N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine

N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine (PubChem CID 130347622) has the molecular formula C31H36FN and a molecular weight of 441.63 g/mol. Its IUPAC name is N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine
PubChem CID130347622
Molecular FormulaC31H36FN
Molecular Weight441.63 g/mol
Exact Mass441.28
IUPAC NameN-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine
SMILESC#CC1(C)C=CC(C=CC#CC2(C)C=CC(C(=C)N(C)C(C(=C)C)C3(C)CC3F)=CC2)=CC1
InChIInChI=1S/C31H36FN/c1-9-29(5)18-13-25(14-19-29)12-10-11-17-30(6)20-15-26(16-21-30)24(4)33(8)28(23(2)3)31(7)22-27(31)32/h1,10,12-16,18,20,27-28H,2,4,19,21-22H2,3,5-8H3
InChIKeyQMHBRHKLJVDEGV-UHFFFAOYSA-N
XLogP7.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(3Z)-N-(7-fluoronon-3-en-8-ynyl)-N,4,5-trimethyl-3-prop-1-en-2-ylnona-1,3-dien-2-amine
CID 130242987
(Z)-but-2-ene;4-tert-butyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-[(Z)-4-methyloct-4-en-7-ynyl]cyclohexen-1-amine
CID 144340127
4-tert-butyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-[(Z)-4-methyloct-4-en-7-ynyl]cyclohexen-1-amine
CID 144340128

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine?
The IUPAC name of N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine (CID 130347622) is N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine.
What is the SMILES notation for N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine?
The canonical SMILES for N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine is C#CC1(C)C=CC(C=CC#CC2(C)C=CC(C(=C)N(C)C(C(=C)C)C3(C)CC3F)=CC2)=CC1.
What is the InChIKey of N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine?
The InChIKey is QMHBRHKLJVDEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN/c1-9-29(5)18-13-25(14-19-29)12-10-11-17-30(6)20-15-26(16-21-30)24(4)33(8)28(23(2)3)31(7)22-27(31)32/h1,10,12-16,18,20,27-28H,2,4,19,21-22H2,3,5-8H3.
What are the key properties of N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine?
N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine has a molecular weight of 441.63 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-(4-ethynyl-4-methylcyclohexa-1,5-dien-1-yl)but-3-en-1-ynyl]-4-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-(2-fluoro-1-methylcyclopropyl)-N,2-dimethylprop-2-en-1-amine is sourced from PubChem (CID 130347622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).