N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline

C14H11BrF2N2O2 — CID 63749901

IUPACN-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(Br)cc2)c(C(F)F)c1
InChIInChI=1S/C14H11BrF2N2O2/c15-10-3-1-9(2-4-10)8-18-13-6-5-11(19(20)21)7-12(13)14(16)17/h1-7,14,18H,8H2
InChIKeyNAKRCDQGJCFJII-UHFFFAOYSA-N
MW357.15 g/mol
LogP4.91
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline

N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline (PubChem CID 63749901) has the molecular formula C14H11BrF2N2O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
PubChem CID63749901
Molecular FormulaC14H11BrF2N2O2
Molecular Weight357.15 g/mol
Exact Mass356.00
IUPAC NameN-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(Br)cc2)c(C(F)F)c1
InChIInChI=1S/C14H11BrF2N2O2/c15-10-3-1-9(2-4-10)8-18-13-6-5-11(19(20)21)7-12(13)14(16)17/h1-7,14,18H,8H2
InChIKeyNAKRCDQGJCFJII-UHFFFAOYSA-N
XLogP4.91
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
CID 63748992
2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 63735296
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline
CID 133474708
2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63750445
2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 115990549
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline (CID 63749901) is N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccc(Br)cc2)c(C(F)F)c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline?
The InChIKey is NAKRCDQGJCFJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O2/c15-10-3-1-9(2-4-10)8-18-13-6-5-11(19(20)21)7-12(13)14(16)17/h1-7,14,18H,8H2.
What are the key properties of N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline?
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline has a molecular weight of 357.15 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline is sourced from PubChem (CID 63749901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).