4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline

C11H12BrFN2O2 — CID 66111831

IUPAC4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
SMILESCC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C11H12BrFN2O2/c1-6(7-2-3-7)14-10-5-9(13)8(12)4-11(10)15(16)17/h4-7,14H,2-3H2,1H3
InChIKeyXHRCCVURHRGFBC-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.71
Rot. Bonds4

About 4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline

4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline (PubChem CID 66111831) has the molecular formula C11H12BrFN2O2 and a molecular weight of 303.13 g/mol. Its IUPAC name is 4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
PubChem CID66111831
Molecular FormulaC11H12BrFN2O2
Molecular Weight303.13 g/mol
Exact Mass302.01
IUPAC Name4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
SMILESCC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C11H12BrFN2O2/c1-6(7-2-3-7)14-10-5-9(13)8(12)4-11(10)15(16)17/h4-7,14H,2-3H2,1H3
InChIKeyXHRCCVURHRGFBC-UHFFFAOYSA-N
XLogP3.71
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.71
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

5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 116737369
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 66112428
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline
CID 116737111
4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 66111833
5-bromo-N-but-3-en-2-yl-4-fluoro-2-nitroaniline
CID 116737336
4-bromo-5-fluoro-N-(1-methoxybutan-2-yl)-2-nitroaniline
CID 66110283
4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 66110274

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline?
The IUPAC name of 4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline (CID 66111831) is 4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline?
The canonical SMILES for 4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline is CC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline?
The InChIKey is XHRCCVURHRGFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O2/c1-6(7-2-3-7)14-10-5-9(13)8(12)4-11(10)15(16)17/h4-7,14H,2-3H2,1H3.
What are the key properties of 4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline?
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline has a molecular weight of 303.13 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline is sourced from PubChem (CID 66111831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).