N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine

C24H23BrFN — CID 18434093

IUPACN-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)Cc1ccc(-c2ccc(C(F)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C24H23BrFN/c1-3-16-27(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(26)22-12-14-23(25)15-13-22/h3-15,24H,1,16-17H2,2H3
InChIKeyNMFDLAQPKUNTRI-UHFFFAOYSA-N
MW424.36 g/mol
LogP6.79
Rot. Bonds7

About N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine

N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine (PubChem CID 18434093) has the molecular formula C24H23BrFN and a molecular weight of 424.36 g/mol. Its IUPAC name is N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine
PubChem CID18434093
Molecular FormulaC24H23BrFN
Molecular Weight424.36 g/mol
Exact Mass423.10
IUPAC NameN-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)Cc1ccc(-c2ccc(C(F)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C24H23BrFN/c1-3-16-27(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(26)22-12-14-23(25)15-13-22/h3-15,24H,1,16-17H2,2H3
InChIKeyNMFDLAQPKUNTRI-UHFFFAOYSA-N
XLogP6.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.36
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 791158
2'-Bromo-N-[[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl]-N,N-dimethyl-[1,1'-biphenyl]-4-methanaminium iodide
CID 71459294
1-[(4-Bromophenyl)-phenylmethyl]-4-ethylpiperazine
CID 118119342
benzyl-((E)-3-biphenyl-4-yl-but-2-enyl)-methyl-amine
CID 44422353
Benzyl-(3-biphenyl-4-yl-butyl)-methyl-amine
CID 44422358
(E)-N-benzyl-N-methyl-3-(4-phenylphenyl)but-2-en-1-amine;hydrochloride
CID 57393932
(4-bromophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
CID 71459589
[4-(3-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
CID 71462809
(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127044325
(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127045120
N-[(4-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60777785
N-[(4-bromophenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine
CID 71455889

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine (CID 18434093) is N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine is C=CCN(C)Cc1ccc(-c2ccc(C(F)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine?
The InChIKey is NMFDLAQPKUNTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN/c1-3-16-27(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(26)22-12-14-23(25)15-13-22/h3-15,24H,1,16-17H2,2H3.
What are the key properties of N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine?
N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine has a molecular weight of 424.36 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 18434093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).