3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine

C22H26FN — CID 176731749

IUPAC3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine
SMILESCN(CC=Cc1ccc(F)cc1)Cc1ccc2c(c1)CCCCC2
InChIInChI=1S/C22H26FN/c1-24(15-5-6-18-10-13-22(23)14-11-18)17-19-9-12-20-7-3-2-4-8-21(20)16-19/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3
InChIKeyATLIKFLZWKEVFT-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.24
Rot. Bonds5

About 3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine

3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine (PubChem CID 176731749) has the molecular formula C22H26FN and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine
PubChem CID176731749
Molecular FormulaC22H26FN
Molecular Weight323.46 g/mol
Exact Mass323.20
IUPAC Name3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine
SMILESCN(CC=Cc1ccc(F)cc1)Cc1ccc2c(c1)CCCCC2
InChIInChI=1S/C22H26FN/c1-24(15-5-6-18-10-13-22(23)14-11-18)17-19-9-12-20-7-3-2-4-8-21(20)16-19/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3
InChIKeyATLIKFLZWKEVFT-UHFFFAOYSA-N
XLogP5.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine?
The IUPAC name of 3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine (CID 176731749) is 3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for 3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine is CN(CC=Cc1ccc(F)cc1)Cc1ccc2c(c1)CCCCC2.
What is the InChIKey of 3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine?
The InChIKey is ATLIKFLZWKEVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN/c1-24(15-5-6-18-10-13-22(23)14-11-18)17-19-9-12-20-7-3-2-4-8-21(20)16-19/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine?
3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine has a molecular weight of 323.46 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 176731749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).