1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol

C14H14BrF2NO3 — CID 102853485

IUPAC1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol
SMILESOC(CNc1cc(Br)c(F)cc1F)COCc1ccco1
InChIInChI=1S/C14H14BrF2NO3/c15-11-4-14(13(17)5-12(11)16)18-6-9(19)7-20-8-10-2-1-3-21-10/h1-5,9,18-19H,6-8H2
InChIKeyBEKWABWDIFJPDY-UHFFFAOYSA-N
MW362.17 g/mol
LogP3.31
Rot. Bonds7

About 1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol

1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 102853485) has the molecular formula C14H14BrF2NO3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol
PubChem CID102853485
Molecular FormulaC14H14BrF2NO3
Molecular Weight362.17 g/mol
Exact Mass361.01
IUPAC Name1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol
SMILESOC(CNc1cc(Br)c(F)cc1F)COCc1ccco1
InChIInChI=1S/C14H14BrF2NO3/c15-11-4-14(13(17)5-12(11)16)18-6-9(19)7-20-8-10-2-1-3-21-10/h1-5,9,18-19H,6-8H2
InChIKeyBEKWABWDIFJPDY-UHFFFAOYSA-N
XLogP3.31
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dichloroanilino)-3-(furan-2-ylmethoxy)propan-2-ol
CID 60901726
1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 102853501
1-(furan-2-ylmethoxy)-3-(methylamino)propan-2-ol
CID 2771927
1-(furan-2-ylmethoxy)-3-(4-iodoanilino)propan-2-ol
CID 60901372
1-(furan-2-ylmethoxy)-3-(4-methylanilino)propan-2-ol
CID 60899568
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
1-(2,2-dimethylhydrazinyl)-3-(furan-2-ylmethoxy)propan-2-ol
CID 83014158
1-(furan-2-ylmethoxy)-3-(1,2-oxazol-5-ylmethylamino)propan-2-ol
CID 114186259
1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 81352394
1-(5-bromo-4-fluoro-2-methylanilino)-3-ethoxypropan-2-ol
CID 107591894
1-(furan-2-ylmethoxy)-3-(prop-2-ynylamino)propan-2-ol
CID 60649357
(2R)-1-(furan-2-ylmethoxy)-3-(prop-2-enylamino)propan-2-ol
CID 93381179

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol (CID 102853485) is 1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol is OC(CNc1cc(Br)c(F)cc1F)COCc1ccco1.
What is the InChIKey of 1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol?
The InChIKey is BEKWABWDIFJPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NO3/c15-11-4-14(13(17)5-12(11)16)18-6-9(19)7-20-8-10-2-1-3-21-10/h1-5,9,18-19H,6-8H2.
What are the key properties of 1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol?
1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 362.17 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 102853485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).