1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol

C10H10BrClF3NO2 — CID 168640776

IUPAC1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol
SMILESOC(CCl)CNc1cc(Br)c(OC(F)F)cc1F
InChIInChI=1S/C10H10BrClF3NO2/c11-6-1-8(16-4-5(17)3-12)7(13)2-9(6)18-10(14)15/h1-2,5,10,16-17H,3-4H2
InChIKeyVDRYHOXQQHGFFO-UHFFFAOYSA-N
MW348.55 g/mol
LogP3.20
Rot. Bonds6

About 1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol

1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol (PubChem CID 168640776) has the molecular formula C10H10BrClF3NO2 and a molecular weight of 348.55 g/mol. Its IUPAC name is 1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol
PubChem CID168640776
Molecular FormulaC10H10BrClF3NO2
Molecular Weight348.55 g/mol
Exact Mass346.95
IUPAC Name1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol
SMILESOC(CCl)CNc1cc(Br)c(OC(F)F)cc1F
InChIInChI=1S/C10H10BrClF3NO2/c11-6-1-8(16-4-5(17)3-12)7(13)2-9(6)18-10(14)15/h1-2,5,10,16-17H,3-4H2
InChIKeyVDRYHOXQQHGFFO-UHFFFAOYSA-N
XLogP3.20
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[5-chloro-2-(difluoromethoxy)anilino]propan-2-ol
CID 168637427
1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol
CID 168639388
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
N-[5-bromo-4-(difluoromethoxy)-2-fluorophenyl]-2-cyanoacetamide
CID 168524155
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
4-[(3-chloro-2-hydroxypropyl)amino]-3-fluorophenol
CID 168636307
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol
CID 66176537
1-chloro-3-(2-fluoro-4-methoxyanilino)propan-2-ol
CID 168636517
1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol
CID 168639964
1-(4-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
CID 168636288
1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
CID 168640102

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol?
The IUPAC name of 1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol (CID 168640776) is 1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol?
The canonical SMILES for 1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol is OC(CCl)CNc1cc(Br)c(OC(F)F)cc1F.
What is the InChIKey of 1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol?
The InChIKey is VDRYHOXQQHGFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF3NO2/c11-6-1-8(16-4-5(17)3-12)7(13)2-9(6)18-10(14)15/h1-2,5,10,16-17H,3-4H2.
What are the key properties of 1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol?
1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol has a molecular weight of 348.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-3-chloropropan-2-ol is sourced from PubChem (CID 168640776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).