1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol

C16H12BrClF5NO2 — CID 168640562

IUPAC1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol
SMILESOC(CCl)CNc1cc(Br)cc(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C16H12BrClF5NO2/c17-9-3-10(24-7-11(25)6-18)5-12(4-9)26-15-13(19)1-8(2-14(15)20)16(21,22)23/h1-5,11,24-25H,6-7H2
InChIKeyQPXQQTDZMMVKFT-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.55
Rot. Bonds6

About 1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol

1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol (PubChem CID 168640562) has the molecular formula C16H12BrClF5NO2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol
PubChem CID168640562
Molecular FormulaC16H12BrClF5NO2
Molecular Weight460.62 g/mol
Exact Mass458.97
IUPAC Name1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol
SMILESOC(CCl)CNc1cc(Br)cc(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C16H12BrClF5NO2/c17-9-3-10(24-7-11(25)6-18)5-12(4-9)26-15-13(19)1-8(2-14(15)20)16(21,22)23/h1-5,11,24-25H,6-7H2
InChIKeyQPXQQTDZMMVKFT-UHFFFAOYSA-N
XLogP5.55
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol
CID 168594583
1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol
CID 168640446
(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol
CID 65490427
1-(3-bromo-5-chloroanilino)-3-chloropropan-2-ol
CID 168636370
1-chloro-3-(4-ethoxy-3,5-difluoroanilino)propan-2-ol
CID 168640847
1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
CID 168639544
2,6-dibromo-4-[(3-chloro-2-hydroxypropyl)amino]phenol
CID 168636765
3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol
CID 168594104
1-chloro-3-[2,6-dichloro-4-(trifluoromethyl)anilino]propan-2-ol
CID 168640694
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline
CID 65491796
1-chloro-3-(3-chloro-4,5-difluoroanilino)propan-2-ol
CID 168637483

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol?
The IUPAC name of 1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol (CID 168640562) is 1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol?
The canonical SMILES for 1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol is OC(CCl)CNc1cc(Br)cc(Oc2c(F)cc(C(F)(F)F)cc2F)c1.
What is the InChIKey of 1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol?
The InChIKey is QPXQQTDZMMVKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF5NO2/c17-9-3-10(24-7-11(25)6-18)5-12(4-9)26-15-13(19)1-8(2-14(15)20)16(21,22)23/h1-5,11,24-25H,6-7H2.
What are the key properties of 1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol?
1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol has a molecular weight of 460.62 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol is sourced from PubChem (CID 168640562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).