3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline

C14H17F2NO3 — CID 62066734

IUPAC3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline
SMILESCOc1ccc(NCC2CCC=CO2)cc1OC(F)F
InChIInChI=1S/C14H17F2NO3/c1-18-12-6-5-10(8-13(12)20-14(15)16)17-9-11-4-2-3-7-19-11/h3,5-8,11,14,17H,2,4,9H2,1H3
InChIKeyZHQGNMLLUQFISA-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.40
Rot. Bonds6

About 3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline

3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline (PubChem CID 62066734) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline
PubChem CID62066734
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline
SMILESCOc1ccc(NCC2CCC=CO2)cc1OC(F)F
InChIInChI=1S/C14H17F2NO3/c1-18-12-6-5-10(8-13(12)20-14(15)16)17-9-11-4-2-3-7-19-11/h3,5-8,11,14,17H,2,4,9H2,1H3
InChIKeyZHQGNMLLUQFISA-UHFFFAOYSA-N
XLogP3.40
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propan-2-yloxyaniline
CID 62064376
3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline
CID 63739495
3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline
CID 55030643
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4,5-dimethoxy-2-methylaniline
CID 62066354
3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 62064185
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-(2-methoxyethoxy)aniline
CID 55030880
3-(difluoromethoxy)-4-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 43731334
4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 107619335
3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline
CID 43731307
3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 43731316
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine
CID 82727091
propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
CID 62064207

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline?
The IUPAC name of 3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline (CID 62066734) is 3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline?
The canonical SMILES for 3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline is COc1ccc(NCC2CCC=CO2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline?
The InChIKey is ZHQGNMLLUQFISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-18-12-6-5-10(8-13(12)20-14(15)16)17-9-11-4-2-3-7-19-11/h3,5-8,11,14,17H,2,4,9H2,1H3.
What are the key properties of 3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline?
3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline has a molecular weight of 285.29 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline is sourced from PubChem (CID 62066734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).