3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline

C14H19F2NO3 — CID 63739495

IUPAC3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline
SMILESCOc1ccc(NCC2CCCOC2)cc1OC(F)F
InChIInChI=1S/C14H19F2NO3/c1-18-12-5-4-11(7-13(12)20-14(15)16)17-8-10-3-2-6-19-9-10/h4-5,7,10,14,17H,2-3,6,8-9H2,1H3
InChIKeyOOHNEHLIWLFMFX-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.14
Rot. Bonds6

About 3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline

3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline (PubChem CID 63739495) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline
PubChem CID63739495
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Name3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline
SMILESCOc1ccc(NCC2CCCOC2)cc1OC(F)F
InChIInChI=1S/C14H19F2NO3/c1-18-12-5-4-11(7-13(12)20-14(15)16)17-8-10-3-2-6-19-9-10/h4-5,7,10,14,17H,2-3,6,8-9H2,1H3
InChIKeyOOHNEHLIWLFMFX-UHFFFAOYSA-N
XLogP3.14
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.14
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

2-(difluoromethoxy)-5-methoxy-N-(oxan-3-ylmethyl)aniline
CID 63740019
3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline
CID 62066734
3-ethoxy-4-methoxy-N-(oxan-4-ylmethyl)aniline
CID 62384517
N-[4-methoxy-3-(oxan-3-ylmethylamino)phenyl]acetamide
CID 63740553
3,4-diethoxy-N-(oxolan-3-ylmethyl)aniline
CID 43193089
[3-(difluoromethoxy)-4-methoxyphenyl]-(oxan-3-yl)methanol
CID 107135528
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine
CID 61020258
N-[(4-aminocyclohexyl)methyl]-3,4-dimethoxyaniline
CID 59230810
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine
CID 82727091
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 61019678
3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline
CID 115887991
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline (CID 63739495) is 3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline is COc1ccc(NCC2CCCOC2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline?
The InChIKey is OOHNEHLIWLFMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-18-12-5-4-11(7-13(12)20-14(15)16)17-8-10-3-2-6-19-9-10/h4-5,7,10,14,17H,2-3,6,8-9H2,1H3.
What are the key properties of 3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline?
3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline has a molecular weight of 287.31 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 63739495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).