1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid

C13H14BrFN2O4 — CID 116736603

IUPAC1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(Br)c(F)cc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C13H14BrFN2O4/c14-8-6-10(11(17(20)21)7-9(8)15)16-13(12(18)19)4-2-1-3-5-13/h6-7,16H,1-5H2,(H,18,19)
InChIKeyHXKVQDSOXPEPLM-UHFFFAOYSA-N
MW361.17 g/mol
LogP3.70
Rot. Bonds4

About 1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid

1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid (PubChem CID 116736603) has the molecular formula C13H14BrFN2O4 and a molecular weight of 361.17 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
PubChem CID116736603
Molecular FormulaC13H14BrFN2O4
Molecular Weight361.17 g/mol
Exact Mass360.01
IUPAC Name1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(Br)c(F)cc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C13H14BrFN2O4/c14-8-6-10(11(17(20)21)7-9(8)15)16-13(12(18)19)4-2-1-3-5-13/h6-7,16H,1-5H2,(H,18,19)
InChIKeyHXKVQDSOXPEPLM-UHFFFAOYSA-N
XLogP3.70
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 53.70
H-Bond Donors ≤ 52
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

1-(4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 61291030
1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 65341991
1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 115469344
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483
1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
CID 62533137
1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 103519000
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296
2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757084
1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 102854347
4-bromo-5-fluoro-2-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline
CID 106215071
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid (CID 116736603) is 1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid is O=C(O)C1(Nc2cc(Br)c(F)cc2[N+](=O)[O-])CCCCC1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is HXKVQDSOXPEPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O4/c14-8-6-10(11(17(20)21)7-9(8)15)16-13(12(18)19)4-2-1-3-5-13/h6-7,16H,1-5H2,(H,18,19).
What are the key properties of 1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid?
1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 361.17 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116736603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).