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

C22H27ClFN — CID 127045126

IUPAC(E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccccc1F)Cc1ccc2c(c1)CCCCC2.Cl
InChIInChI=1S/C22H26FN.ClH/c1-24(15-7-11-20-9-5-6-12-22(20)23)17-18-13-14-19-8-3-2-4-10-21(19)16-18;/h5-7,9,11-14,16H,2-4,8,10,15,17H2,1H3;1H/b11-7+;
InChIKeyOYBFODFZFCCANL-RVDQCCQOSA-N
MW359.92 g/mol
LogP5.66
Rot. Bonds5

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

(E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride (PubChem CID 127045126) has the molecular formula C22H27ClFN and a molecular weight of 359.92 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
PubChem CID127045126
Molecular FormulaC22H27ClFN
Molecular Weight359.92 g/mol
Exact Mass359.18
IUPAC Name(E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccccc1F)Cc1ccc2c(c1)CCCCC2.Cl
InChIInChI=1S/C22H26FN.ClH/c1-24(15-7-11-20-9-5-6-12-22(20)23)17-18-13-14-19-8-3-2-4-10-21(19)16-18;/h5-7,9,11-14,16H,2-4,8,10,15,17H2,1H3;1H/b11-7+;
InChIKeyOYBFODFZFCCANL-RVDQCCQOSA-N
XLogP5.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.92
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride (CID 127045126) is (E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride is CN(C/C=C/c1ccccc1F)Cc1ccc2c(c1)CCCCC2.Cl.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is OYBFODFZFCCANL-RVDQCCQOSA-N. The full InChI is InChI=1S/C22H26FN.ClH/c1-24(15-7-11-20-9-5-6-12-22(20)23)17-18-13-14-19-8-3-2-4-10-21(19)16-18;/h5-7,9,11-14,16H,2-4,8,10,15,17H2,1H3;1H/b11-7+;.
What are the key properties of (E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
(E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 359.92 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 127045126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).