3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline

C16H23FN2O2 — CID 107334690

IUPAC3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
SMILESCC1CCC(C(C)C)C(Nc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H23FN2O2/c1-10(2)15-5-4-11(3)6-16(15)18-13-7-12(17)8-14(9-13)19(20)21/h7-11,15-16,18H,4-6H2,1-3H3
InChIKeyFDKIMVXLTJBQAT-UHFFFAOYSA-N
MW294.37 g/mol
LogP4.61
Rot. Bonds4

About 3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline

3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline (PubChem CID 107334690) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
PubChem CID107334690
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
SMILESCC1CCC(C(C)C)C(Nc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H23FN2O2/c1-10(2)15-5-4-11(3)6-16(15)18-13-7-12(17)8-14(9-13)19(20)21/h7-11,15-16,18H,4-6H2,1-3H3
InChIKeyFDKIMVXLTJBQAT-UHFFFAOYSA-N
XLogP4.61
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 54.61
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

3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline
CID 79055587
2-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
CID 43719065
N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine
CID 107334492
3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 55224773
1-cyclopropyl-N-(3-fluoro-5-nitrophenyl)-5-methylpyrrolidin-3-amine
CID 107334651
2-fluoro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
CID 63477106
5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine
CID 43710039
2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline
CID 43719610
N-(3-fluoro-5-nitrophenyl)adamantan-2-amine
CID 107334623
2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
CID 43686839
N-(5-methyl-2-propan-2-ylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63419352
3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 114542063

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline?
The IUPAC name of 3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline (CID 107334690) is 3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline is CC1CCC(C(C)C)C(Nc2cc(F)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline?
The InChIKey is FDKIMVXLTJBQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-10(2)15-5-4-11(3)6-16(15)18-13-7-12(17)8-14(9-13)19(20)21/h7-11,15-16,18H,4-6H2,1-3H3.
What are the key properties of 3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline?
3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline has a molecular weight of 294.37 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline is sourced from PubChem (CID 107334690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).