N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline

C13H16F2N2O2 — CID 63750415

IUPACN-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2CCCC2)c(C(F)F)c1
InChIInChI=1S/C13H16F2N2O2/c14-13(15)11-7-10(17(18)19)5-6-12(11)16-8-9-3-1-2-4-9/h5-7,9,13,16H,1-4,8H2
InChIKeyUZOZCXMSIKFTCY-UHFFFAOYSA-N
MW270.28 g/mol
LogP4.13
Rot. Bonds5

About N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline

N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline (PubChem CID 63750415) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
PubChem CID63750415
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC NameN-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2CCCC2)c(C(F)F)c1
InChIInChI=1S/C13H16F2N2O2/c14-13(15)11-7-10(17(18)19)5-6-12(11)16-8-9-3-1-2-4-9/h5-7,9,13,16H,1-4,8H2
InChIKeyUZOZCXMSIKFTCY-UHFFFAOYSA-N
XLogP4.13
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
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

2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline
CID 63734085
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426
1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine
CID 62507452
2-(difluoromethyl)-N-(2-ethylcyclohexyl)-4-nitroaniline
CID 63735458
2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 63735964
2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79871418
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine
CID 63735977
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
CID 63748992
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
CID 63749901

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline?
The IUPAC name of N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline (CID 63750415) is N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline.
What is the SMILES notation for N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline?
The canonical SMILES for N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCC2CCCC2)c(C(F)F)c1.
What is the InChIKey of N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline?
The InChIKey is UZOZCXMSIKFTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c14-13(15)11-7-10(17(18)19)5-6-12(11)16-8-9-3-1-2-4-9/h5-7,9,13,16H,1-4,8H2.
What are the key properties of N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline?
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline has a molecular weight of 270.28 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline is sourced from PubChem (CID 63750415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).