1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine

C16H15ClFN — CID 114842025

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
SMILESFc1cc(Cl)ccc1CNCC1Cc2ccccc21
InChIInChI=1S/C16H15ClFN/c17-14-6-5-12(16(18)8-14)9-19-10-13-7-11-3-1-2-4-15(11)13/h1-6,8,13,19H,7,9-10H2
InChIKeyVENKZTJGRFEATA-UHFFFAOYSA-N
MW275.75 g/mol
LogP3.91
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine (PubChem CID 114842025) has the molecular formula C16H15ClFN and a molecular weight of 275.75 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
PubChem CID114842025
Molecular FormulaC16H15ClFN
Molecular Weight275.75 g/mol
Exact Mass275.09
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
SMILESFc1cc(Cl)ccc1CNCC1Cc2ccccc21
InChIInChI=1S/C16H15ClFN/c17-14-6-5-12(16(18)8-14)9-19-10-13-7-11-3-1-2-4-15(11)13/h1-6,8,13,19H,7,9-10H2
InChIKeyVENKZTJGRFEATA-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine with MolForge

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine
CID 66419281
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 60816794
4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide
CID 102664711
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine
CID 66396958
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-fluoro-3-pyridinyl)methyl]methanamine
CID 104953641
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine
CID 66394858
N-[(4-chloro-2-fluorophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 114842672
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 60817584
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2,3-dihydro-1H-inden-2-amine
CID 81337822
1-(4-chlorocyclohexyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114146496
4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 114147064
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline
CID 66419291

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine (CID 114842025) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine is Fc1cc(Cl)ccc1CNCC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine?
The InChIKey is VENKZTJGRFEATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN/c17-14-6-5-12(16(18)8-14)9-19-10-13-7-11-3-1-2-4-15(11)13/h1-6,8,13,19H,7,9-10H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine has a molecular weight of 275.75 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine is sourced from PubChem (CID 114842025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).