3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline

C14H19F2N3O3 — CID 133424663

IUPAC3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
SMILESCCN1CCCC1CNc1ccc([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C14H19F2N3O3/c1-2-18-7-3-4-11(18)9-17-10-5-6-12(19(20)21)13(8-10)22-14(15)16/h5-6,8,11,14,17H,2-4,7,9H2,1H3
InChIKeyJHSREVGTONWVAP-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.09
Rot. Bonds7

About 3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline

3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline (PubChem CID 133424663) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
PubChem CID133424663
Molecular FormulaC14H19F2N3O3
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC Name3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
SMILESCCN1CCCC1CNc1ccc([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C14H19F2N3O3/c1-2-18-7-3-4-11(18)9-17-10-5-6-12(19(20)21)13(8-10)22-14(15)16/h5-6,8,11,14,17H,2-4,7,9H2,1H3
InChIKeyJHSREVGTONWVAP-UHFFFAOYSA-N
XLogP3.09
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline
CID 43455316
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80778168
3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
CID 133321069
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
CID 43081483
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline
CID 62084070
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881994
trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
CID 133495377
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
CID 99815952
3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459069
1-(1-ethylpyrrolidin-2-yl)-N-[(4-methoxy-3-nitrophenyl)methyl]methanamine
CID 43096827

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline (CID 133424663) is 3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline is CCN1CCCC1CNc1ccc([N+](=O)[O-])c(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline?
The InChIKey is JHSREVGTONWVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-2-18-7-3-4-11(18)9-17-10-5-6-12(19(20)21)13(8-10)22-14(15)16/h5-6,8,11,14,17H,2-4,7,9H2,1H3.
What are the key properties of 3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline?
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline has a molecular weight of 315.32 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 133424663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).