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

C14H18F2N2O3 — CID 63828426

IUPACN-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCOC2CCCC2)c(C(F)F)c1
InChIInChI=1S/C14H18F2N2O3/c15-14(16)12-9-10(18(19)20)5-6-13(12)17-7-8-21-11-3-1-2-4-11/h5-6,9,11,14,17H,1-4,7-8H2
InChIKeyPYXIUCZQPPWIFK-UHFFFAOYSA-N
MW300.30 g/mol
LogP3.90
Rot. Bonds7

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

N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline (PubChem CID 63828426) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.30 g/mol. Its IUPAC name is N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
PubChem CID63828426
Molecular FormulaC14H18F2N2O3
Molecular Weight300.30 g/mol
Exact Mass300.13
IUPAC NameN-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCOC2CCCC2)c(C(F)F)c1
InChIInChI=1S/C14H18F2N2O3/c15-14(16)12-9-10(18(19)20)5-6-13(12)17-7-8-21-11-3-1-2-4-11/h5-6,9,11,14,17H,1-4,7-8H2
InChIKeyPYXIUCZQPPWIFK-UHFFFAOYSA-N
XLogP3.90
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 60964997
2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 63735964
1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea
CID 99716529
2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
CID 63748992
2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 106891562
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
CID 63736515
4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
CID 63828256
2-(difluoromethyl)-N-(2-ethylcyclohexyl)-4-nitroaniline
CID 63735458

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline?
The IUPAC name of N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline (CID 63828426) is N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline.
What is the SMILES notation for N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline?
The canonical SMILES for N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCCOC2CCCC2)c(C(F)F)c1.
What is the InChIKey of N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline?
The InChIKey is PYXIUCZQPPWIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c15-14(16)12-9-10(18(19)20)5-6-13(12)17-7-8-21-11-3-1-2-4-11/h5-6,9,11,14,17H,1-4,7-8H2.
What are the key properties of N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline?
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline has a molecular weight of 300.30 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline is sourced from PubChem (CID 63828426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).