3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol

C10H13F2NO3 — CID 115121931

IUPAC3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
SMILESCOc1cc(F)c(NCC(O)CO)cc1F
InChIInChI=1S/C10H13F2NO3/c1-16-10-3-7(11)9(2-8(10)12)13-4-6(15)5-14/h2-3,6,13-15H,4-5H2,1H3
InChIKeyIETNJNKXIGAXPT-UHFFFAOYSA-N
MW233.21 g/mol
LogP0.74
Rot. Bonds5

About 3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol

3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol (PubChem CID 115121931) has the molecular formula C10H13F2NO3 and a molecular weight of 233.21 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
PubChem CID115121931
Molecular FormulaC10H13F2NO3
Molecular Weight233.21 g/mol
Exact Mass233.09
IUPAC Name3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
SMILESCOc1cc(F)c(NCC(O)CO)cc1F
InChIInChI=1S/C10H13F2NO3/c1-16-10-3-7(11)9(2-8(10)12)13-4-6(15)5-14/h2-3,6,13-15H,4-5H2,1H3
InChIKeyIETNJNKXIGAXPT-UHFFFAOYSA-N
XLogP0.74
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 50.74
H-Bond Donors ≤ 53
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-(2,5-difluoro-4-methoxyanilino)ethanol
CID 82648067
3-(2,3-difluoro-5-methoxy-4-methylanilino)propane-1,2-diol
CID 168593831
N-(chloromethyl)-2,5-difluoro-4-methoxyaniline
CID 115262759
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
CID 115136445
2,5-difluoro-4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 115257699
3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol
CID 168594104
methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate
CID 168594828
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111
2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide
CID 168595303
2,5-difluoro-4-methoxy-N-methylaniline
CID 82648042

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol?
The IUPAC name of 3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol (CID 115121931) is 3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol.
What is the SMILES notation for 3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol?
The canonical SMILES for 3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol is COc1cc(F)c(NCC(O)CO)cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol?
The InChIKey is IETNJNKXIGAXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO3/c1-16-10-3-7(11)9(2-8(10)12)13-4-6(15)5-14/h2-3,6,13-15H,4-5H2,1H3.
What are the key properties of 3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol?
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol has a molecular weight of 233.21 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol is sourced from PubChem (CID 115121931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).