4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline

C14H15F3N2O — CID 66415167

IUPAC4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
SMILESCCn1ccc(CNc2ccc(OC(F)F)c(F)c2)c1
InChIInChI=1S/C14H15F3N2O/c1-2-19-6-5-10(9-19)8-18-11-3-4-13(12(15)7-11)20-14(16)17/h3-7,9,14,18H,2,8H2,1H3
InChIKeyYSZSCNGWGMWIAP-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.86
Rot. Bonds6

About 4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline

4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline (PubChem CID 66415167) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
PubChem CID66415167
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
SMILESCCn1ccc(CNc2ccc(OC(F)F)c(F)c2)c1
InChIInChI=1S/C14H15F3N2O/c1-2-19-6-5-10(9-19)8-18-11-3-4-13(12(15)7-11)20-14(16)17/h3-7,9,14,18H,2,8H2,1H3
InChIKeyYSZSCNGWGMWIAP-UHFFFAOYSA-N
XLogP3.86
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 66400274
4-(difluoromethoxy)-3-fluoro-N-propylaniline
CID 60942479
N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 54864229
5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 66416360
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 66413799
4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756507
4-(difluoromethoxy)-3-fluoro-N-octylaniline
CID 63449455
N-[(1-ethylpyrrol-3-yl)methyl]-4-fluoro-3-nitroaniline
CID 66414155
N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114842079
4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115743230
N-[(1-ethylpyrrol-3-yl)methyl]-3,5-dimethoxyaniline
CID 66398806

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline?
The IUPAC name of 4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline (CID 66415167) is 4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline is CCn1ccc(CNc2ccc(OC(F)F)c(F)c2)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline?
The InChIKey is YSZSCNGWGMWIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-2-19-6-5-10(9-19)8-18-11-3-4-13(12(15)7-11)20-14(16)17/h3-7,9,14,18H,2,8H2,1H3.
What are the key properties of 4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline?
4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline has a molecular weight of 284.28 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline is sourced from PubChem (CID 66415167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).