N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine

C18H27FN2 — CID 166814349

IUPACN'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine
SMILESC=C(CCC1=C(C(=C)CC)CC=C(F)C=C1)NCCNC
InChIInChI=1S/C18H27FN2/c1-5-14(2)18-11-10-17(19)9-8-16(18)7-6-15(3)21-13-12-20-4/h8-10,20-21H,2-3,5-7,11-13H2,1,4H3
InChIKeyCRYMWODAXKBIHE-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.17
Rot. Bonds9

About N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine

N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine (PubChem CID 166814349) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine
PubChem CID166814349
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC NameN'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine
SMILESC=C(CCC1=C(C(=C)CC)CC=C(F)C=C1)NCCNC
InChIInChI=1S/C18H27FN2/c1-5-14(2)18-11-10-17(19)9-8-16(18)7-6-15(3)21-13-12-20-4/h8-10,20-21H,2-3,5-7,11-13H2,1,4H3
InChIKeyCRYMWODAXKBIHE-UHFFFAOYSA-N
XLogP4.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine (CID 166814349) is N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine is C=C(CCC1=C(C(=C)CC)CC=C(F)C=C1)NCCNC.
What is the InChIKey of N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine?
The InChIKey is CRYMWODAXKBIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2/c1-5-14(2)18-11-10-17(19)9-8-16(18)7-6-15(3)21-13-12-20-4/h8-10,20-21H,2-3,5-7,11-13H2,1,4H3.
What are the key properties of N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine?
N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine has a molecular weight of 290.43 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 166814349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).