(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine

C22H20F2N2O3 — CID 70189816

IUPAC(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine
SMILESCOc1ccc(C(N[C@H](C)c2ccc(F)c(F)c2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20F2N2O3/c1-14(16-8-11-20(23)21(24)13-16)25-22(15-6-9-19(29-2)10-7-15)17-4-3-5-18(12-17)26(27)28/h3-14,22,25H,1-2H3/t14-,22?/m1/s1
InChIKeyDYONIQIJPKGHEV-HNNQXCQYSA-N
MW398.41 g/mol
LogP5.32
Rot. Bonds7

About (1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine

(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine (PubChem CID 70189816) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is (1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine
PubChem CID70189816
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine
SMILESCOc1ccc(C(N[C@H](C)c2ccc(F)c(F)c2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20F2N2O3/c1-14(16-8-11-20(23)21(24)13-16)25-22(15-6-9-19(29-2)10-7-15)17-4-3-5-18(12-17)26(27)28/h3-14,22,25H,1-2H3/t14-,22?/m1/s1
InChIKeyDYONIQIJPKGHEV-HNNQXCQYSA-N
XLogP5.32
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine
CID 18334139
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
(1S)-N-[1-(3,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81367859
5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139838001
3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline
CID 18347046
4-(4-methoxyphenyl)-5-methyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 112845924
2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol
CID 109414949
2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N-(3-nitrophenyl)acetamide
CID 9376830
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
3-ethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
CID 63842993

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine?
The IUPAC name of (1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine (CID 70189816) is (1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine is COc1ccc(C(N[C@H](C)c2ccc(F)c(F)c2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine?
The InChIKey is DYONIQIJPKGHEV-HNNQXCQYSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c1-14(16-8-11-20(23)21(24)13-16)25-22(15-6-9-19(29-2)10-7-15)17-4-3-5-18(12-17)26(27)28/h3-14,22,25H,1-2H3/t14-,22?/m1/s1.
What are the key properties of (1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine?
(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine has a molecular weight of 398.41 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 70189816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).