N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline

C12H17F2NO2 — CID 102868863

IUPACN-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline
SMILESCOCCOc1ccc(NC(C)C(F)F)cc1
InChIInChI=1S/C12H17F2NO2/c1-9(12(13)14)15-10-3-5-11(6-4-10)17-8-7-16-2/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyGULGSLYPHQIOFH-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.78
Rot. Bonds7

About N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline

N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline (PubChem CID 102868863) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline
PubChem CID102868863
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC NameN-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline
SMILESCOCCOc1ccc(NC(C)C(F)F)cc1
InChIInChI=1S/C12H17F2NO2/c1-9(12(13)14)15-10-3-5-11(6-4-10)17-8-7-16-2/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyGULGSLYPHQIOFH-UHFFFAOYSA-N
XLogP2.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-difluoropropan-2-yl)-4-propoxyaniline
CID 102869475
2-N-[4-(2-methoxyethoxy)phenyl]propane-1,2-diamine
CID 103388752
4-(2-methoxyethoxy)-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43734097
4-(2-methoxyethoxy)-N-pentan-2-ylaniline
CID 43734198
4-(2-methoxyethoxy)-N-phenylaniline
CID 54357885
1,2-bis[4-(2-methoxyethoxy)phenyl]ethane-1,2-diamine
CID 101255138
methyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 110777023
(2S)-N-[(2-fluorophenyl)methyl]-2-[4-(2-methoxyethoxy)anilino]propanamide
CID 96549747
N-(1,1-difluoropropan-2-yl)-4-iodoaniline
CID 102868199
N-propan-2-yl-4-propoxyaniline
CID 21311809
4-(2-methoxyethoxy)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 15943272
trifluoro-[4-(2-methoxyethoxy)phenyl]boranuide
CID 63677654

Frequently Asked Questions

What is the IUPAC name of N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline?
The IUPAC name of N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline (CID 102868863) is N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline?
The canonical SMILES for N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline is COCCOc1ccc(NC(C)C(F)F)cc1.
What is the InChIKey of N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline?
The InChIKey is GULGSLYPHQIOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-9(12(13)14)15-10-3-5-11(6-4-10)17-8-7-16-2/h3-6,9,12,15H,7-8H2,1-2H3.
What are the key properties of N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline?
N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline has a molecular weight of 245.27 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline is sourced from PubChem (CID 102868863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).