1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride

C23H22ClF2N — CID 22015779

IUPAC1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride
SMILESCNCc1ccccc1.Cl.Fc1cccc(C2(c3cccc(F)c3)C=C2)c1
InChIInChI=1S/C15H10F2.C8H11N.ClH/c16-13-5-1-3-11(9-13)15(7-8-15)12-4-2-6-14(17)10-12;1-9-7-8-5-3-2-4-6-8;/h1-10H;2-6,9H,7H2,1H3;1H
InChIKeyFAOPTSBDFGQTTK-UHFFFAOYSA-N
MW385.89 g/mol
LogP5.65
Rot. Bonds4

About 1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride

1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride (PubChem CID 22015779) has the molecular formula C23H22ClF2N and a molecular weight of 385.89 g/mol. Its IUPAC name is 1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride
PubChem CID22015779
Molecular FormulaC23H22ClF2N
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride
SMILESCNCc1ccccc1.Cl.Fc1cccc(C2(c3cccc(F)c3)C=C2)c1
InChIInChI=1S/C15H10F2.C8H11N.ClH/c16-13-5-1-3-11(9-13)15(7-8-15)12-4-2-6-14(17)10-12;1-9-7-8-5-3-2-4-6-8;/h1-10H;2-6,9H,7H2,1H3;1H
InChIKeyFAOPTSBDFGQTTK-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(3-fluorophenyl)cyclopropan-1-ol;N-methyl-1-phenylmethanamine;hydrochloride
CID 19364520
1-(3-fluorophenyl)-N-methylmethanamine;methane
CID 144941396
N-methyl-1-phenylmethanamine;hydrate;hydrochloride
CID 174315758
borane;N-methyl-1-phenylmethanamine
CID 134979061
1-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62459750
N-methyl-1-[4-(2-phenylethyl)phenyl]methanamine
CID 21395132
1-[2-(3-fluorophenyl)-2-methylcyclopropyl]-N-methylmethanamine
CID 62703823
(Z)-4-(3-fluorophenyl)-N-methylbut-2-en-1-amine
CID 117265824
(4S,5R)-4,5-bis(3-fluorophenyl)-5-methyl-2-(2-phenylethyl)-1,4-dihydroimidazole
CID 11440286
2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile
CID 114831847
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 62730113
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride?
The IUPAC name of 1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride (CID 22015779) is 1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride.
What is the SMILES notation for 1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride?
The canonical SMILES for 1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride is CNCc1ccccc1.Cl.Fc1cccc(C2(c3cccc(F)c3)C=C2)c1.
What is the InChIKey of 1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride?
The InChIKey is FAOPTSBDFGQTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2.C8H11N.ClH/c16-13-5-1-3-11(9-13)15(7-8-15)12-4-2-6-14(17)10-12;1-9-7-8-5-3-2-4-6-8;/h1-10H;2-6,9H,7H2,1H3;1H.
What are the key properties of 1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride?
1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride has a molecular weight of 385.89 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[1-(3-fluorophenyl)cycloprop-2-en-1-yl]benzene;N-methyl-1-phenylmethanamine;hydrochloride is sourced from PubChem (CID 22015779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).