N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline

C15H20F2N2O2 — CID 115507763

IUPACN-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline
SMILESCCC1CCC(CNc2cc(F)cc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20F2N2O2/c1-2-10-3-5-11(6-4-10)9-18-14-8-12(16)7-13(17)15(14)19(20)21/h7-8,10-11,18H,2-6,9H2,1H3
InChIKeyNEICAAUYRQPNMS-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.50
Rot. Bonds5

About N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline

N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline (PubChem CID 115507763) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline
PubChem CID115507763
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC NameN-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline
SMILESCCC1CCC(CNc2cc(F)cc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20F2N2O2/c1-2-10-3-5-11(6-4-10)9-18-14-8-12(16)7-13(17)15(14)19(20)21/h7-8,10-11,18H,2-6,9H2,1H3
InChIKeyNEICAAUYRQPNMS-UHFFFAOYSA-N
XLogP4.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline?
The IUPAC name of N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline (CID 115507763) is N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline.
What is the SMILES notation for N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline?
The canonical SMILES for N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline is CCC1CCC(CNc2cc(F)cc(F)c2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline?
The InChIKey is NEICAAUYRQPNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-2-10-3-5-11(6-4-10)9-18-14-8-12(16)7-13(17)15(14)19(20)21/h7-8,10-11,18H,2-6,9H2,1H3.
What are the key properties of N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline?
N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline has a molecular weight of 298.33 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline is sourced from PubChem (CID 115507763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).