N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine

C22H19F3N2O3 — CID 18334139

IUPACN-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine
SMILESCOc1ccc(C(NC(C)c2cc(F)c(F)c(F)c2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19F3N2O3/c1-13(16-11-19(23)21(25)20(24)12-16)26-22(14-6-8-18(30-2)9-7-14)15-4-3-5-17(10-15)27(28)29/h3-13,22,26H,1-2H3
InChIKeyUDCMKYPMJGAXRN-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.46
Rot. Bonds7

About N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine

N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine (PubChem CID 18334139) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine
PubChem CID18334139
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC NameN-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine
SMILESCOc1ccc(C(NC(C)c2cc(F)c(F)c(F)c2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19F3N2O3/c1-13(16-11-19(23)21(25)20(24)12-16)26-22(14-6-8-18(30-2)9-7-14)15-4-3-5-17(10-15)27(28)29/h3-13,22,26H,1-2H3
InChIKeyUDCMKYPMJGAXRN-UHFFFAOYSA-N
XLogP5.46
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine
CID 70189816
N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine
CID 18334142
1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine
CID 18334253
methyl N-[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]carbamate
CID 70189121
N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide
CID 139076253
(2,4-dimethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193845
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
(1S)-N-[1-(3,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81367859
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 7034969
2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid
CID 110823437
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine?
The IUPAC name of N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine (CID 18334139) is N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine.
What is the SMILES notation for N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine?
The canonical SMILES for N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine is COc1ccc(C(NC(C)c2cc(F)c(F)c(F)c2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine?
The InChIKey is UDCMKYPMJGAXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-13(16-11-19(23)21(25)20(24)12-16)26-22(14-6-8-18(30-2)9-7-14)15-4-3-5-17(10-15)27(28)29/h3-13,22,26H,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine?
N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine has a molecular weight of 416.40 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine is sourced from PubChem (CID 18334139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).