N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline

C12H18FNO3 — CID 131964339

IUPACN-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline
SMILESCOc1cc(NCC(OC)OC)ccc1CF
InChIInChI=1S/C12H18FNO3/c1-15-11-6-10(5-4-9(11)7-13)14-8-12(16-2)17-3/h4-6,12,14H,7-8H2,1-3H3
InChIKeyROLDVFRLFGUDDQ-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.20
Rot. Bonds7

About N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline

N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline (PubChem CID 131964339) has the molecular formula C12H18FNO3 and a molecular weight of 243.28 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline
PubChem CID131964339
Molecular FormulaC12H18FNO3
Molecular Weight243.28 g/mol
Exact Mass243.13
IUPAC NameN-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline
SMILESCOc1cc(NCC(OC)OC)ccc1CF
InChIInChI=1S/C12H18FNO3/c1-15-11-6-10(5-4-9(11)7-13)14-8-12(16-2)17-3/h4-6,12,14H,7-8H2,1-3H3
InChIKeyROLDVFRLFGUDDQ-UHFFFAOYSA-N
XLogP2.20
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-3,5-difluoroaniline
CID 63686979
N-(2,2-dimethoxyethyl)-2-fluoropyridin-4-amine
CID 106197172
(2R)-1-(3,4-dimethoxyanilino)propan-2-ol
CID 39242812
3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)aniline
CID 55233867
N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
CID 114987378
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline
CID 63697779
N-ethyl-4-fluoro-3-methoxyaniline;hydrochloride
CID 67609576
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038
N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine
CID 115202281
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethoxyaniline
CID 39427091
N-(2,2-dimethoxyethyl)-6-(trifluoromethyl)pyridin-3-amine
CID 82811775

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline (CID 131964339) is N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline is COc1cc(NCC(OC)OC)ccc1CF.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline?
The InChIKey is ROLDVFRLFGUDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3/c1-15-11-6-10(5-4-9(11)7-13)14-8-12(16-2)17-3/h4-6,12,14H,7-8H2,1-3H3.
What are the key properties of N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline?
N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline has a molecular weight of 243.28 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-3-methoxyaniline is sourced from PubChem (CID 131964339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).