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

C21H18F2N2O3 — CID 18334142

IUPACN-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine
SMILESCOc1ccc(C(NCc2ccc(F)c(F)c2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18F2N2O3/c1-28-18-8-6-15(7-9-18)21(16-3-2-4-17(12-16)25(26)27)24-13-14-5-10-19(22)20(23)11-14/h2-12,21,24H,13H2,1H3
InChIKeyYOLYUCJBINBWMS-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.76
Rot. Bonds7

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

N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine (PubChem CID 18334142) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine
PubChem CID18334142
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC NameN-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine
SMILESCOc1ccc(C(NCc2ccc(F)c(F)c2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18F2N2O3/c1-28-18-8-6-15(7-9-18)21(16-3-2-4-17(12-16)25(26)27)24-13-14-5-10-19(22)20(23)11-14/h2-12,21,24H,13H2,1H3
InChIKeyYOLYUCJBINBWMS-UHFFFAOYSA-N
XLogP4.76
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.76
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

(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine
CID 70189816
N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine
CID 18334139
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371436
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376127
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene
CID 67574968
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 43234886

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine (CID 18334142) is N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine is COc1ccc(C(NCc2ccc(F)c(F)c2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine?
The InChIKey is YOLYUCJBINBWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-28-18-8-6-15(7-9-18)21(16-3-2-4-17(12-16)25(26)27)24-13-14-5-10-19(22)20(23)11-14/h2-12,21,24H,13H2,1H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine?
N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine has a molecular weight of 384.38 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine is sourced from PubChem (CID 18334142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).