N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline

C14H11BrF2N2O2 — CID 81304103

IUPACN-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline
SMILESCC(Nc1c(F)cc(F)cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C14H11BrF2N2O2/c1-8(9-2-4-10(15)5-3-9)18-14-12(17)6-11(16)7-13(14)19(20)21/h2-8,18H,1H3
InChIKeyQRDQLPNZYGVBIA-UHFFFAOYSA-N
MW357.15 g/mol
LogP4.81
Rot. Bonds4

About N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline

N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline (PubChem CID 81304103) has the molecular formula C14H11BrF2N2O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline
PubChem CID81304103
Molecular FormulaC14H11BrF2N2O2
Molecular Weight357.15 g/mol
Exact Mass356.00
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline
SMILESCC(Nc1c(F)cc(F)cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C14H11BrF2N2O2/c1-8(9-2-4-10(15)5-3-9)18-14-12(17)6-11(16)7-13(14)19(20)21/h2-8,18H,1H3
InChIKeyQRDQLPNZYGVBIA-UHFFFAOYSA-N
XLogP4.81
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 54.81
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

4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol
CID 81304397
2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline
CID 81310580
6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 138958118
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
2-bromo-4-fluoro-N-methyl-6-nitroaniline
CID 119017200
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
CID 81306227
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline (CID 81304103) is N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline is CC(Nc1c(F)cc(F)cc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline?
The InChIKey is QRDQLPNZYGVBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O2/c1-8(9-2-4-10(15)5-3-9)18-14-12(17)6-11(16)7-13(14)19(20)21/h2-8,18H,1H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline?
N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline has a molecular weight of 357.15 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline is sourced from PubChem (CID 81304103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).