3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline

C14H19FN2O2 — CID 55224773

IUPAC3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
SMILESCC1CCC(CNc2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H19FN2O2/c1-10-2-4-11(5-3-10)9-16-13-6-12(15)7-14(8-13)17(18)19/h6-8,10-11,16H,2-5,9H2,1H3
InChIKeyFXIHQRVMESGLJY-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.97
Rot. Bonds4

About 3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline

3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline (PubChem CID 55224773) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
PubChem CID55224773
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
SMILESCC1CCC(CNc2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H19FN2O2/c1-10-2-4-11(5-3-10)9-16-13-6-12(15)7-14(8-13)17(18)19/h6-8,10-11,16H,2-5,9H2,1H3
InChIKeyFXIHQRVMESGLJY-UHFFFAOYSA-N
XLogP3.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.97
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

N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline
CID 60876882
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 107415830
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
N-(2-butoxyethyl)-3-fluoro-5-nitroaniline
CID 61176811
3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine
CID 63243364
2-methyl-N-[(4-methylcyclohexyl)methyl]-4-nitroaniline
CID 55224775
N-[(4-methylcyclohexyl)methyl]-4-nitropyridin-2-amine
CID 55175056
N-[(1-ethylpiperidin-4-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80902144
3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
CID 107334690
3-[[3-(methylamino)-5-nitroanilino]methyl]cyclopentan-1-ol
CID 106138042

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline?
The IUPAC name of 3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline (CID 55224773) is 3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline is CC1CCC(CNc2cc(F)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline?
The InChIKey is FXIHQRVMESGLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-10-2-4-11(5-3-10)9-16-13-6-12(15)7-14(8-13)17(18)19/h6-8,10-11,16H,2-5,9H2,1H3.
What are the key properties of 3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline?
3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline has a molecular weight of 266.32 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline is sourced from PubChem (CID 55224773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).