N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline

C12H13F3N2O2 — CID 54935524

IUPACN-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NC2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)10-7-9(17(18)19)5-6-11(10)16-8-3-1-2-4-8/h5-8,16H,1-4H2
InChIKeyWKCBTSDDBLOPCV-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.97
Rot. Bonds3

About N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline

N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 54935524) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
PubChem CID54935524
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC NameN-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NC2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)10-7-9(17(18)19)5-6-11(10)16-8-3-1-2-4-8/h5-8,16H,1-4H2
InChIKeyWKCBTSDDBLOPCV-UHFFFAOYSA-N
XLogP3.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.97
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-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63318856
2-[4-[4-nitro-2-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol
CID 133376347
N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 104576762
N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline
CID 63540588
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-(dicyclopropylmethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 61482384
1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 133342281
2-(cyclooctylamino)-5-nitrobenzenesulfonamide
CID 44586648
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
2-[4-[4-nitro-2-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118398

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline (CID 54935524) is N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(NC2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is WKCBTSDDBLOPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)10-7-9(17(18)19)5-6-11(10)16-8-3-1-2-4-8/h5-8,16H,1-4H2.
What are the key properties of N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline?
N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 274.24 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 54935524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).