1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol

C11H14ClF2NO3 — CID 168639388

IUPAC1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol
SMILESCOc1ccc(OC(F)F)c(NCC(O)CCl)c1
InChIInChI=1S/C11H14ClF2NO3/c1-17-8-2-3-10(18-11(13)14)9(4-8)15-6-7(16)5-12/h2-4,7,11,15-16H,5-6H2,1H3
InChIKeyKGRQDNNNGSTFGL-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.31
Rot. Bonds7

About 1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol

1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol (PubChem CID 168639388) has the molecular formula C11H14ClF2NO3 and a molecular weight of 281.69 g/mol. Its IUPAC name is 1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol
PubChem CID168639388
Molecular FormulaC11H14ClF2NO3
Molecular Weight281.69 g/mol
Exact Mass281.06
IUPAC Name1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol
SMILESCOc1ccc(OC(F)F)c(NCC(O)CCl)c1
InChIInChI=1S/C11H14ClF2NO3/c1-17-8-2-3-10(18-11(13)14)9(4-8)15-6-7(16)5-12/h2-4,7,11,15-16H,5-6H2,1H3
InChIKeyKGRQDNNNGSTFGL-UHFFFAOYSA-N
XLogP2.31
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethoxy)-5-methoxy-N-(2-methylpropyl)aniline
CID 43699541
1-chloro-3-[5-chloro-2-(difluoromethoxy)anilino]propan-2-ol
CID 168637427
1-chloro-3-(2-chloro-5-methoxyanilino)propan-2-ol
CID 168636469
1-chloro-3-(2-fluoro-4-methoxyanilino)propan-2-ol
CID 168636517
1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol
CID 168640446
3-[2-(difluoromethoxy)-5-methoxyanilino]-2,2-dimethylpropan-1-ol
CID 81412021
2-[[2-(difluoromethoxy)-5-methoxyanilino]methyl]phenol
CID 43699564
2-[[2-(difluoromethoxy)-5-methoxyanilino]methyl]-2-methylbutan-1-ol
CID 81412901
2-[[2-(difluoromethoxy)-5-methoxyanilino]methyl]-2-ethylbutan-1-ol
CID 81401237
methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate
CID 168637947
1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol
CID 168638738
N-[2-(difluoromethoxy)-5-methoxyphenyl]-2,2-dimethylpropanamide
CID 64593385

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol (CID 168639388) is 1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol is COc1ccc(OC(F)F)c(NCC(O)CCl)c1.
What is the InChIKey of 1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol?
The InChIKey is KGRQDNNNGSTFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2NO3/c1-17-8-2-3-10(18-11(13)14)9(4-8)15-6-7(16)5-12/h2-4,7,11,15-16H,5-6H2,1H3.
What are the key properties of 1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol?
1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol has a molecular weight of 281.69 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol is sourced from PubChem (CID 168639388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).