N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine

C13H17F2NO3 — CID 82727091

IUPACN-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine
SMILESCOc1ccc(NC2CCOC2C)cc1OC(F)F
InChIInChI=1S/C13H17F2NO3/c1-8-10(5-6-18-8)16-9-3-4-11(17-2)12(7-9)19-13(14)15/h3-4,7-8,10,13,16H,5-6H2,1-2H3
InChIKeyKKWIWSBBXYEDOU-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.89
Rot. Bonds5

About N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine

N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine (PubChem CID 82727091) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine
PubChem CID82727091
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC NameN-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine
SMILESCOc1ccc(NC2CCOC2C)cc1OC(F)F
InChIInChI=1S/C13H17F2NO3/c1-8-10(5-6-18-8)16-9-3-4-11(17-2)12(7-9)19-13(14)15/h3-4,7-8,10,13,16H,5-6H2,1-2H3
InChIKeyKKWIWSBBXYEDOU-UHFFFAOYSA-N
XLogP2.89
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.89
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-dimethoxyphenyl)-2-methyloxolan-3-amine
CID 82716607
3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline
CID 64761247
N-(4-ethoxy-3-methoxyphenyl)-2-methyloxolan-3-amine
CID 82726780
2-[2-methoxy-5-[(2-methyloxolan-3-yl)amino]phenoxy]ethanol
CID 82727171
(2R,3R)-N-(3,4-difluorophenyl)-2-methyloxolan-3-amine
CID 97358475
N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine
CID 55129736
3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline
CID 63739495
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methyloxolan-3-amine
CID 82725940
cis-(1R,2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 25465635
cis-(1S,2R)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 25465638
(2R,3S)-N-(3-fluorophenyl)-2-methyloxolan-3-amine
CID 97358489
(3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 100616772

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine?
The IUPAC name of N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine (CID 82727091) is N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine is COc1ccc(NC2CCOC2C)cc1OC(F)F.
What is the InChIKey of N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine?
The InChIKey is KKWIWSBBXYEDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-8-10(5-6-18-8)16-9-3-4-11(17-2)12(7-9)19-13(14)15/h3-4,7-8,10,13,16H,5-6H2,1-2H3.
What are the key properties of N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine?
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine has a molecular weight of 273.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyloxolan-3-amine is sourced from PubChem (CID 82727091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).