4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline

C13H16ClFN2O2 — CID 107413976

IUPAC4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline
SMILESCC1CCC(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16ClFN2O2/c1-8-2-3-9(4-8)7-16-12-6-11(15)10(14)5-13(12)17(18)19/h5-6,8-9,16H,2-4,7H2,1H3
InChIKeyOUSIMCUYSRZIHK-UHFFFAOYSA-N
MW286.73 g/mol
LogP4.24
Rot. Bonds4

About 4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline

4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline (PubChem CID 107413976) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is 4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline
PubChem CID107413976
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline
SMILESCC1CCC(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16ClFN2O2/c1-8-2-3-9(4-8)7-16-12-6-11(15)10(14)5-13(12)17(18)19/h5-6,8-9,16H,2-4,7H2,1H3
InChIKeyOUSIMCUYSRZIHK-UHFFFAOYSA-N
XLogP4.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 54.24
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-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
CID 66079352
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline
CID 66078941
4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline
CID 66079518
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66078193
3-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029
[1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol
CID 66077597
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 114147125
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130136
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 66079566

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline?
The IUPAC name of 4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline (CID 107413976) is 4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline is CC1CCC(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline?
The InChIKey is OUSIMCUYSRZIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-8-2-3-9(4-8)7-16-12-6-11(15)10(14)5-13(12)17(18)19/h5-6,8-9,16H,2-4,7H2,1H3.
What are the key properties of 4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline?
4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline has a molecular weight of 286.73 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline is sourced from PubChem (CID 107413976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).