N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide

C14H15F3N2O3 — CID 139638246

IUPACN-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C14H15F3N2O3/c15-14(16,17)10-6-7-11(12(8-10)19(21)22)18-13(20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,18,20)
InChIKeyOVRACCQHWRWIFH-UHFFFAOYSA-N
MW316.28 g/mol
LogP4.13
Rot. Bonds3

About N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide

N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide (PubChem CID 139638246) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
PubChem CID139638246
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC NameN-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C14H15F3N2O3/c15-14(16,17)10-6-7-11(12(8-10)19(21)22)18-13(20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,18,20)
InChIKeyOVRACCQHWRWIFH-UHFFFAOYSA-N
XLogP4.13
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 54.13
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-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 2224325
N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
CID 51192645
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941409
N-(2,4-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681417
3-cyclopentyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409246
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
N-(5-fluoro-2-nitrophenyl)cyclopentanecarboxamide
CID 110461317
N-(2-hydroxy-4-nitrophenyl)cyclooctanecarboxamide
CID 107745413
N-(2,5-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681545
N-[3-(cyclopentanecarbonylamino)-4-nitrophenyl]cyclopentanecarboxamide
CID 4114738
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 67600922

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide (CID 139638246) is N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide is O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide?
The InChIKey is OVRACCQHWRWIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c15-14(16,17)10-6-7-11(12(8-10)19(21)22)18-13(20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,18,20).
What are the key properties of N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide?
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide has a molecular weight of 316.28 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 139638246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).