3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide

C23H21F3N2O — CID 87232301

IUPAC3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide
SMILESCc1c(F)c(F)cc(CCNCc2ccc(-c3cccc(C(N)=O)c3)cc2)c1F
InChIInChI=1S/C23H21F3N2O/c1-14-21(25)18(12-20(24)22(14)26)9-10-28-13-15-5-7-16(8-6-15)17-3-2-4-19(11-17)23(27)29/h2-8,11-12,28H,9-10,13H2,1H3,(H2,27,29)
InChIKeyNPRINQIPSJUMOR-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.51
Rot. Bonds7

About 3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide

3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide (PubChem CID 87232301) has the molecular formula C23H21F3N2O and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide
PubChem CID87232301
Molecular FormulaC23H21F3N2O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide
SMILESCc1c(F)c(F)cc(CCNCc2ccc(-c3cccc(C(N)=O)c3)cc2)c1F
InChIInChI=1S/C23H21F3N2O/c1-14-21(25)18(12-20(24)22(14)26)9-10-28-13-15-5-7-16(8-6-15)17-3-2-4-19(11-17)23(27)29/h2-8,11-12,28H,9-10,13H2,1H3,(H2,27,29)
InChIKeyNPRINQIPSJUMOR-UHFFFAOYSA-N
XLogP4.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(benzylamino)ethyl]phenyl]benzamide
CID 58276622
3-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]benzamide;hydrochloride
CID 68604070
3-[4-[(3-methylbutylamino)methyl]phenyl]benzamide
CID 25213074
3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 162324107
3-[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzamide
CID 59316493
3-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]phenyl]benzamide
CID 59316443
4-[[2-(3-methylphenyl)ethylamino]methyl]benzamide
CID 62314630
3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629555
3-[4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]phenyl]benzamide
CID 58276651
3-[[2-(4-methoxyphenyl)ethylamino]methyl]benzamide
CID 28574208
3-[[2-(7-ethyl-1H-indol-3-yl)ethylamino]methyl]benzamide
CID 119128960
3-(3-fluoro-4-methoxyphenyl)benzamide
CID 68818750

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide?
The IUPAC name of 3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide (CID 87232301) is 3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide.
What is the SMILES notation for 3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide?
The canonical SMILES for 3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide is Cc1c(F)c(F)cc(CCNCc2ccc(-c3cccc(C(N)=O)c3)cc2)c1F.
What is the InChIKey of 3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide?
The InChIKey is NPRINQIPSJUMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O/c1-14-21(25)18(12-20(24)22(14)26)9-10-28-13-15-5-7-16(8-6-15)17-3-2-4-19(11-17)23(27)29/h2-8,11-12,28H,9-10,13H2,1H3,(H2,27,29).
What are the key properties of 3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide?
3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide has a molecular weight of 398.43 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide is sourced from PubChem (CID 87232301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).