3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline

C12H17F2NO2 — CID 103178421

IUPAC3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
SMILESCOCCCOCCNc1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NO2/c1-16-6-2-7-17-8-5-15-10-3-4-11(13)12(14)9-10/h3-4,9,15H,2,5-8H2,1H3
InChIKeyOCYGNFXJNHJXAP-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.43
Rot. Bonds8

About 3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline

3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline (PubChem CID 103178421) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
PubChem CID103178421
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
SMILESCOCCCOCCNc1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NO2/c1-16-6-2-7-17-8-5-15-10-3-4-11(13)12(14)9-10/h3-4,9,15H,2,5-8H2,1H3
InChIKeyOCYGNFXJNHJXAP-UHFFFAOYSA-N
XLogP2.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-N-(2-methoxyethyl)aniline
CID 28579883
5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103178584
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
N-[2-(3-methoxypropoxy)ethyl]-4-propan-2-yloxyaniline
CID 103178499
3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
CID 115776909
N-[2-(3-methoxypropoxy)ethyl]-3-(trifluoromethyl)aniline
CID 103178330
1-N-[2-(3-methoxypropoxy)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 103179316
4-N,4-N-diethyl-1-N-[2-(3-methoxypropoxy)ethyl]benzene-1,4-diamine
CID 103178991
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
2,6-dichloro-4-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103179366
N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline
CID 113399744
3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline
CID 103179547

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline?
The IUPAC name of 3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline (CID 103178421) is 3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline is COCCCOCCNc1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline?
The InChIKey is OCYGNFXJNHJXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-16-6-2-7-17-8-5-15-10-3-4-11(13)12(14)9-10/h3-4,9,15H,2,5-8H2,1H3.
What are the key properties of 3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline?
3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline has a molecular weight of 245.27 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline is sourced from PubChem (CID 103178421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).