N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C14H14F4N2O3 — CID 60528238

IUPACN-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H14F4N2O3/c15-11-5-4-10(20(22)23)7-12(11)19-13(21)8-2-1-3-9(6-8)14(16,17)18/h4-5,7-9H,1-3,6H2,(H,19,21)
InChIKeyTWEYGGKYHQHAJG-UHFFFAOYSA-N
MW334.27 g/mol
LogP4.04
Rot. Bonds3

About N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 60528238) has the molecular formula C14H14F4N2O3 and a molecular weight of 334.27 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID60528238
Molecular FormulaC14H14F4N2O3
Molecular Weight334.27 g/mol
Exact Mass334.09
IUPAC NameN-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H14F4N2O3/c15-11-5-4-10(20(22)23)7-12(11)19-13(21)8-2-1-3-9(6-8)14(16,17)18/h4-5,7-9H,1-3,6H2,(H,19,21)
InChIKeyTWEYGGKYHQHAJG-UHFFFAOYSA-N
XLogP4.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 54.04
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-amino-N-(2-fluoro-5-nitrophenyl)cyclohexane-1-carboxamide
CID 63042162
N-(2-fluoro-5-nitrophenyl)cyclopropanecarboxamide
CID 675675
N-(2-bromo-5-fluorophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103753587
trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 95568627
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115661550
N-(2-fluoro-5-nitrophenyl)oxolane-2-carboxamide
CID 3283180
N-(2,6-difluoro-3-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103097942
N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890637
N-(2-hydroxy-5-nitrophenyl)cyclopentanecarboxamide
CID 103602349
2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64758810
N-(2-amino-5-methoxyphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119421237
N-(2-fluoro-5-nitrophenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 60528597

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 60528238) is N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1F)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is TWEYGGKYHQHAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2O3/c15-11-5-4-10(20(22)23)7-12(11)19-13(21)8-2-1-3-9(6-8)14(16,17)18/h4-5,7-9H,1-3,6H2,(H,19,21).
What are the key properties of N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 334.27 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 60528238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).