N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline

C13H17FN2O2 — CID 80751704

IUPACN-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
SMILESCN(c1cc(F)cc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C13H17FN2O2/c1-15(11-5-3-2-4-6-11)12-7-10(14)8-13(9-12)16(17)18/h7-9,11H,2-6H2,1H3
InChIKeyYPQUZGHABDDHNP-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.50
Rot. Bonds3

About N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline

N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline (PubChem CID 80751704) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
PubChem CID80751704
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC NameN-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
SMILESCN(c1cc(F)cc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C13H17FN2O2/c1-15(11-5-3-2-4-6-11)12-7-10(14)8-13(9-12)16(17)18/h7-9,11H,2-6H2,1H3
InChIKeyYPQUZGHABDDHNP-UHFFFAOYSA-N
XLogP3.50
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline
CID 80751734
N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine
CID 55205151
N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline
CID 80751849
3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642828
N-ethyl-3-fluoro-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641770
3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline
CID 80748341
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
CID 91681158
2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
CID 91681162
N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline
CID 80753176
N-cyclobutyl-5-fluoro-N-methylpyridin-3-amine
CID 127002217
2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 80753039

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline?
The IUPAC name of N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline (CID 80751704) is N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline.
What is the SMILES notation for N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline?
The canonical SMILES for N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline is CN(c1cc(F)cc([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline?
The InChIKey is YPQUZGHABDDHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-15(11-5-3-2-4-6-11)12-7-10(14)8-13(9-12)16(17)18/h7-9,11H,2-6H2,1H3.
What are the key properties of N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline?
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline has a molecular weight of 252.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline is sourced from PubChem (CID 80751704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).