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

C13H14ClFN2O4 — CID 66078530

IUPAC4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14ClFN2O4/c14-9-5-12(17(20)21)11(6-10(9)15)16-8-3-1-7(2-4-8)13(18)19/h5-8,16H,1-4H2,(H,18,19)
InChIKeyLPERAGIZQCWDIW-UHFFFAOYSA-N
MW316.72 g/mol
LogP3.44
Rot. Bonds4

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

4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid (PubChem CID 66078530) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
PubChem CID66078530
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14ClFN2O4/c14-9-5-12(17(20)21)11(6-10(9)15)16-8-3-1-7(2-4-8)13(18)19/h5-8,16H,1-4H2,(H,18,19)
InChIKeyLPERAGIZQCWDIW-UHFFFAOYSA-N
XLogP3.44
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 53.44
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

3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 66076782
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322050
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 86692809
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine
CID 66077000
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol
CID 162118777
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 123421873

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid (CID 66078530) is 4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is LPERAGIZQCWDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c14-9-5-12(17(20)21)11(6-10(9)15)16-8-3-1-7(2-4-8)13(18)19/h5-8,16H,1-4H2,(H,18,19).
What are the key properties of 4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid?
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 316.72 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66078530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).