4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline

C14H20BrFN2O2 — CID 66112428

IUPAC4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
SMILESCC(C)CCCC(C)Nc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrFN2O2/c1-9(2)5-4-6-10(3)17-13-8-12(16)11(15)7-14(13)18(19)20/h7-10,17H,4-6H2,1-3H3
InChIKeyKTQLMTJANADRER-UHFFFAOYSA-N
MW347.23 g/mol
LogP5.12
Rot. Bonds7

About 4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline

4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline (PubChem CID 66112428) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
PubChem CID66112428
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Name4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
SMILESCC(C)CCCC(C)Nc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrFN2O2/c1-9(2)5-4-6-10(3)17-13-8-12(16)11(15)7-14(13)18(19)20/h7-10,17H,4-6H2,1-3H3
InChIKeyKTQLMTJANADRER-UHFFFAOYSA-N
XLogP5.12
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.23
LogP ≤ 55.12
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-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
4-bromo-5-fluoro-N-(1-methoxybutan-2-yl)-2-nitroaniline
CID 66110283
5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline
CID 115555788
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
3-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 116737340
4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 66111833
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065
5-bromo-N-but-3-en-2-yl-4-fluoro-2-nitroaniline
CID 116737336

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline?
The IUPAC name of 4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline (CID 66112428) is 4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline?
The canonical SMILES for 4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline is CC(C)CCCC(C)Nc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline?
The InChIKey is KTQLMTJANADRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-9(2)5-4-6-10(3)17-13-8-12(16)11(15)7-14(13)18(19)20/h7-10,17H,4-6H2,1-3H3.
What are the key properties of 4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline?
4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline has a molecular weight of 347.23 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline is sourced from PubChem (CID 66112428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).