1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol

C17H15ClF5NO3 — CID 168640446

IUPAC1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol
SMILESCOc1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)c(NCC(O)CCl)c1
InChIInChI=1S/C17H15ClF5NO3/c1-26-11-2-3-15(14(6-11)24-8-10(25)7-18)27-16-12(19)4-9(5-13(16)20)17(21,22)23/h2-6,10,24-25H,7-8H2,1H3
InChIKeyIHHDKCPCORGHLS-UHFFFAOYSA-N
MW411.75 g/mol
LogP4.80
Rot. Bonds7

About 1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol

1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol (PubChem CID 168640446) has the molecular formula C17H15ClF5NO3 and a molecular weight of 411.75 g/mol. Its IUPAC name is 1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol
PubChem CID168640446
Molecular FormulaC17H15ClF5NO3
Molecular Weight411.75 g/mol
Exact Mass411.07
IUPAC Name1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol
SMILESCOc1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)c(NCC(O)CCl)c1
InChIInChI=1S/C17H15ClF5NO3/c1-26-11-2-3-15(14(6-11)24-8-10(25)7-18)27-16-12(19)4-9(5-13(16)20)17(21,22)23/h2-6,10,24-25H,7-8H2,1H3
InChIKeyIHHDKCPCORGHLS-UHFFFAOYSA-N
XLogP4.80
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.75
LogP ≤ 54.80
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

1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol
CID 168639388
1-chloro-3-(2-fluoro-4-methoxyanilino)propan-2-ol
CID 168636517
1-chloro-3-(2-chloro-5-methoxyanilino)propan-2-ol
CID 168636469
3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol
CID 168594104
1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol
CID 168640562
methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate
CID 168637947
1-chloro-3-[5-chloro-2-(trifluoromethoxy)anilino]propan-2-ol
CID 168640841
N-[2-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenyl]-2-methoxyacetamide
CID 168637210
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
CID 168636571
3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol
CID 168594583
1-(2-fluoro-4-methoxyanilino)propan-2-ol
CID 82539782
1-(diethylamino)-3-(2,5-dimethoxyanilino)propan-2-ol
CID 60897898

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol (CID 168640446) is 1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol is COc1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)c(NCC(O)CCl)c1.
What is the InChIKey of 1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol?
The InChIKey is IHHDKCPCORGHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF5NO3/c1-26-11-2-3-15(14(6-11)24-8-10(25)7-18)27-16-12(19)4-9(5-13(16)20)17(21,22)23/h2-6,10,24-25H,7-8H2,1H3.
What are the key properties of 1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol?
1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol has a molecular weight of 411.75 g/mol, XLogP of 4.80, 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-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol is sourced from PubChem (CID 168640446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).