N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline

C13H16F2N2O2 — CID 80705925

IUPACN-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
SMILESCC1(C)CCC(Nc2cc([N+](=O)[O-])c(F)cc2F)C1
InChIInChI=1S/C13H16F2N2O2/c1-13(2)4-3-8(7-13)16-11-6-12(17(18)19)10(15)5-9(11)14/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyDXAXAWNIMZLKOR-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.86
Rot. Bonds3

About N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline

N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline (PubChem CID 80705925) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline.

Molecular Properties

Compound NameN-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
PubChem CID80705925
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC NameN-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
SMILESCC1(C)CCC(Nc2cc([N+](=O)[O-])c(F)cc2F)C1
InChIInChI=1S/C13H16F2N2O2/c1-13(2)4-3-8(7-13)16-11-6-12(17(18)19)10(15)5-9(11)14/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyDXAXAWNIMZLKOR-UHFFFAOYSA-N
XLogP3.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.86
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

5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260322
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
CID 116737260
N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline
CID 79828572
3-[(3,3-dimethylcyclopentyl)amino]-4-nitrobenzoic acid
CID 114541271
2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561398
N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline
CID 104757636
3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 114542074
2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
CID 80706096
N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115508041
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline?
The IUPAC name of N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline (CID 80705925) is N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline.
What is the SMILES notation for N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline?
The canonical SMILES for N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline is CC1(C)CCC(Nc2cc([N+](=O)[O-])c(F)cc2F)C1.
What is the InChIKey of N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline?
The InChIKey is DXAXAWNIMZLKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-13(2)4-3-8(7-13)16-11-6-12(17(18)19)10(15)5-9(11)14/h5-6,8,16H,3-4,7H2,1-2H3.
What are the key properties of N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline?
N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline has a molecular weight of 270.28 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline is sourced from PubChem (CID 80705925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).