N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline

C27H21BrF2N2O3 — CID 18511981

IUPACN-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline
SMILESCc1c(N(Cc2ccc(Oc3ccc(Br)cc3)cc2)Cc2ccc(F)cc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C27H21BrF2N2O3/c1-18-26(3-2-4-27(18)32(33)34)31(17-20-7-10-22(29)15-25(20)30)16-19-5-11-23(12-6-19)35-24-13-8-21(28)9-14-24/h2-15H,16-17H2,1H3
InChIKeyCBDFTCAALQKZPD-UHFFFAOYSA-N
MW539.38 g/mol
LogP7.94
Rot. Bonds8

About N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline

N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline (PubChem CID 18511981) has the molecular formula C27H21BrF2N2O3 and a molecular weight of 539.38 g/mol. Its IUPAC name is N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline
PubChem CID18511981
Molecular FormulaC27H21BrF2N2O3
Molecular Weight539.38 g/mol
Exact Mass538.07
IUPAC NameN-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline
SMILESCc1c(N(Cc2ccc(Oc3ccc(Br)cc3)cc2)Cc2ccc(F)cc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C27H21BrF2N2O3/c1-18-26(3-2-4-27(18)32(33)34)31(17-20-7-10-22(29)15-25(20)30)16-19-5-11-23(12-6-19)35-24-13-8-21(28)9-14-24/h2-15H,16-17H2,1H3
InChIKeyCBDFTCAALQKZPD-UHFFFAOYSA-N
XLogP7.94
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.38
LogP ≤ 57.94
H-Bond Donors ≤ 50
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

ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate
CID 86759034
N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 18512368
N-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-nitroaniline
CID 18512147
1-(4-bromophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylmethanamine
CID 107348163
2-(4-bromophenoxy)-4-fluoro-1-nitrobenzene
CID 62377093
N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512050
1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 107088078
1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 54915213
1-[(3-bromo-4-fluorophenyl)methoxy]-2-methyl-3-nitrobenzene
CID 63456882
1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene
CID 113325465
methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate
CID 66926539
N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918502

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline (CID 18511981) is N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline is Cc1c(N(Cc2ccc(Oc3ccc(Br)cc3)cc2)Cc2ccc(F)cc2F)cccc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline?
The InChIKey is CBDFTCAALQKZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrF2N2O3/c1-18-26(3-2-4-27(18)32(33)34)31(17-20-7-10-22(29)15-25(20)30)16-19-5-11-23(12-6-19)35-24-13-8-21(28)9-14-24/h2-15H,16-17H2,1H3.
What are the key properties of N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline?
N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline has a molecular weight of 539.38 g/mol, XLogP of 7.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenoxy)phenyl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 18511981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).