3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline

C13H18F2N2O — CID 63736374

IUPAC3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline
SMILESNc1ccc(OCCN2CCCC2)c(C(F)F)c1
InChIInChI=1S/C13H18F2N2O/c14-13(15)11-9-10(16)3-4-12(11)18-8-7-17-5-1-2-6-17/h3-4,9,13H,1-2,5-8,16H2
InChIKeyUPCHIMRREBECMF-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.68
Rot. Bonds5

About 3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline

3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline (PubChem CID 63736374) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline
PubChem CID63736374
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline
SMILESNc1ccc(OCCN2CCCC2)c(C(F)F)c1
InChIInChI=1S/C13H18F2N2O/c14-13(15)11-9-10(16)3-4-12(11)18-8-7-17-5-1-2-6-17/h3-4,9,13H,1-2,5-8,16H2
InChIKeyUPCHIMRREBECMF-UHFFFAOYSA-N
XLogP2.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-(2-piperidin-1-ylethoxy)aniline
CID 139983014
3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline
CID 82787858
3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587044
4-(cyclohexylmethoxy)-3-(difluoromethyl)aniline
CID 63734479
(1R)-1-[5-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 78937362
2-(2-piperidin-1-ylethoxy)quinolin-6-amine
CID 61104220
5-amino-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzenesulfonamide
CID 103287799
4-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 62376118
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine
CID 58154732
2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride
CID 46736515
(1S)-1-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]ethanol
CID 55190771

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline (CID 63736374) is 3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline is Nc1ccc(OCCN2CCCC2)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline?
The InChIKey is UPCHIMRREBECMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c14-13(15)11-9-10(16)3-4-12(11)18-8-7-17-5-1-2-6-17/h3-4,9,13H,1-2,5-8,16H2.
What are the key properties of 3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline?
3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline has a molecular weight of 256.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline is sourced from PubChem (CID 63736374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).