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

C13H16BrF2NO2 — CID 102853501

IUPAC1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol
SMILESOC(CNc1cc(Br)c(F)cc1F)COCC1CC1
InChIInChI=1S/C13H16BrF2NO2/c14-10-3-13(12(16)4-11(10)15)17-5-9(18)7-19-6-8-1-2-8/h3-4,8-9,17-18H,1-2,5-7H2
InChIKeyNRLAYJGTMPLISI-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.93
Rot. Bonds7

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

1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol (PubChem CID 102853501) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol
PubChem CID102853501
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC Name1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol
SMILESOC(CNc1cc(Br)c(F)cc1F)COCC1CC1
InChIInChI=1S/C13H16BrF2NO2/c14-10-3-13(12(16)4-11(10)15)17-5-9(18)7-19-6-8-1-2-8/h3-4,8-9,17-18H,1-2,5-7H2
InChIKeyNRLAYJGTMPLISI-UHFFFAOYSA-N
XLogP2.93
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethoxy)-3-(3,4,5-trifluoroanilino)propan-2-ol
CID 62810281
3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 103865872
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
1-(2-chloro-4-fluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 60899295
1-(2-chloro-4,6-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 83087367
1-(5-bromo-2,4-difluoroanilino)-3-(furan-2-ylmethoxy)propan-2-ol
CID 102853485
1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol
CID 107611038
1-(cyclopropylmethoxy)-3-(3,5-dimethylanilino)propan-2-ol
CID 60901833
1-(5-bromo-4-fluoro-2-methylanilino)-3-ethoxypropan-2-ol
CID 107591894
1-(5-chloro-2-methylanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 60904125
1-(3-bromo-4-methylanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 55200974
1-(3-bromoanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 60898174

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol?
The IUPAC name of 1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol (CID 102853501) is 1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol?
The canonical SMILES for 1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol is OC(CNc1cc(Br)c(F)cc1F)COCC1CC1.
What is the InChIKey of 1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol?
The InChIKey is NRLAYJGTMPLISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c14-10-3-13(12(16)4-11(10)15)17-5-9(18)7-19-6-8-1-2-8/h3-4,8-9,17-18H,1-2,5-7H2.
What are the key properties of 1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol?
1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol has a molecular weight of 336.18 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol is sourced from PubChem (CID 102853501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).