1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol

C13H18BrFN2O — CID 107635655

IUPAC1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol
SMILESOC(CNc1cc(F)ccc1Br)CN1CCCC1
InChIInChI=1S/C13H18BrFN2O/c14-12-4-3-10(15)7-13(12)16-8-11(18)9-17-5-1-2-6-17/h3-4,7,11,16,18H,1-2,5-6,8-9H2
InChIKeyCSCJAFIDNKDPKM-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.46
Rot. Bonds5

About 1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol

1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 107635655) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID107635655
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol
SMILESOC(CNc1cc(F)ccc1Br)CN1CCCC1
InChIInChI=1S/C13H18BrFN2O/c14-12-4-3-10(15)7-13(12)16-8-11(18)9-17-5-1-2-6-17/h3-4,7,11,16,18H,1-2,5-6,8-9H2
InChIKeyCSCJAFIDNKDPKM-UHFFFAOYSA-N
XLogP2.46
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-fluoroanilino)-3-methoxypropan-2-ol
CID 107636062
2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 113319310
2-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline
CID 107635577
1-pyrrolidin-1-yl-3-(2,3,5,6-tetrafluoroanilino)propan-2-ol
CID 107644260
1-(2-bromo-5-fluoroanilino)-3-(4-bromophenoxy)propan-2-ol
CID 107635766
2-(2-bromo-5-fluoroanilino)-1-(3-fluorophenyl)ethanol
CID 107635978
1-(2-ethylanilino)-3-pyrrolidin-1-ylpropan-2-ol
CID 60901656
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 103777846
1-(2,4-dimethoxyanilino)-3-pyrrolidin-1-ylpropan-2-ol
CID 60898032
2-(2-bromo-5-fluoroanilino)-1-(3-bromophenyl)ethanol
CID 107635976
1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 107635972
4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 64919645

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol (CID 107635655) is 1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol is OC(CNc1cc(F)ccc1Br)CN1CCCC1.
What is the InChIKey of 1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is CSCJAFIDNKDPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c14-12-4-3-10(15)7-13(12)16-8-11(18)9-17-5-1-2-6-17/h3-4,7,11,16,18H,1-2,5-6,8-9H2.
What are the key properties of 1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol?
1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 317.20 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluoroanilino)-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 107635655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).