3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline

C14H18F2N2O3 — CID 91094744

IUPAC3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline
SMILESCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)F)c2)CC1
InChIInChI=1S/C14H18F2N2O3/c1-21-11-5-2-9(3-6-11)17-10-4-7-13(18(19)20)12(8-10)14(15)16/h4,7-9,11,14,17H,2-3,5-6H2,1H3
InChIKeyHYCQWRFISYCCFY-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.90
Rot. Bonds5

About 3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline

3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline (PubChem CID 91094744) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline.

Molecular Properties

Compound Name3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline
PubChem CID91094744
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline
SMILESCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)F)c2)CC1
InChIInChI=1S/C14H18F2N2O3/c1-21-11-5-2-9(3-6-11)17-10-4-7-13(18(19)20)12(8-10)14(15)16/h4,7-9,11,14,17H,2-3,5-6H2,1H3
InChIKeyHYCQWRFISYCCFY-UHFFFAOYSA-N
XLogP3.90
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline?
The IUPAC name of 3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline (CID 91094744) is 3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline.
What is the SMILES notation for 3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline?
The canonical SMILES for 3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline is COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)F)c2)CC1.
What is the InChIKey of 3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline?
The InChIKey is HYCQWRFISYCCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-21-11-5-2-9(3-6-11)17-10-4-7-13(18(19)20)12(8-10)14(15)16/h4,7-9,11,14,17H,2-3,5-6H2,1H3.
What are the key properties of 3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline?
3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline has a molecular weight of 300.31 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline is sourced from PubChem (CID 91094744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).