2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine

C24H26FN — CID 138670158

IUPAC2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine
SMILESC=C(C)C1=C(C(=C)NC2C=CC=C(c3cccc(C)c3)C=C2F)CCC1
InChIInChI=1S/C24H26FN/c1-16(2)21-11-7-12-22(21)18(4)26-24-13-6-10-20(15-23(24)25)19-9-5-8-17(3)14-19/h5-6,8-10,13-15,24,26H,1,4,7,11-12H2,2-3H3
InChIKeyGJWBDMCQHHMOGQ-UHFFFAOYSA-N
MW347.48 g/mol
LogP6.33
Rot. Bonds5

About 2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine

2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine (PubChem CID 138670158) has the molecular formula C24H26FN and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine
PubChem CID138670158
Molecular FormulaC24H26FN
Molecular Weight347.48 g/mol
Exact Mass347.20
IUPAC Name2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine
SMILESC=C(C)C1=C(C(=C)NC2C=CC=C(c3cccc(C)c3)C=C2F)CCC1
InChIInChI=1S/C24H26FN/c1-16(2)21-11-7-12-22(21)18(4)26-24-13-6-10-20(15-23(24)25)19-9-5-8-17(3)14-19/h5-6,8-10,13-15,24,26H,1,4,7,11-12H2,2-3H3
InChIKeyGJWBDMCQHHMOGQ-UHFFFAOYSA-N
XLogP6.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine?
The IUPAC name of 2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine (CID 138670158) is 2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine.
What is the SMILES notation for 2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine?
The canonical SMILES for 2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine is C=C(C)C1=C(C(=C)NC2C=CC=C(c3cccc(C)c3)C=C2F)CCC1.
What is the InChIKey of 2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine?
The InChIKey is GJWBDMCQHHMOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN/c1-16(2)21-11-7-12-22(21)18(4)26-24-13-6-10-20(15-23(24)25)19-9-5-8-17(3)14-19/h5-6,8-10,13-15,24,26H,1,4,7,11-12H2,2-3H3.
What are the key properties of 2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine?
2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine has a molecular weight of 347.48 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-methylphenyl)-N-[1-(2-prop-1-en-2-ylcyclopenten-1-yl)ethenyl]cyclohepta-2,4,6-trien-1-amine is sourced from PubChem (CID 138670158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).