(1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol

C16H19BrFNO2 — CID 100600991

IUPAC(1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol
SMILESC[C@H](C[C@H](O)c1ccc(F)cc1)N[C@H](C)c1ccc(Br)o1
InChIInChI=1S/C16H19BrFNO2/c1-10(19-11(2)15-7-8-16(17)21-15)9-14(20)12-3-5-13(18)6-4-12/h3-8,10-11,14,19-20H,9H2,1-2H3/t10-,11-,14+/m1/s1
InChIKeyWQHDLIQVBITBPF-GYSYKLTISA-N
MW356.24 g/mol
LogP4.34
Rot. Bonds6

About (1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol

(1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol (PubChem CID 100600991) has the molecular formula C16H19BrFNO2 and a molecular weight of 356.24 g/mol. Its IUPAC name is (1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol
PubChem CID100600991
Molecular FormulaC16H19BrFNO2
Molecular Weight356.24 g/mol
Exact Mass355.06
IUPAC Name(1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol
SMILESC[C@H](C[C@H](O)c1ccc(F)cc1)N[C@H](C)c1ccc(Br)o1
InChIInChI=1S/C16H19BrFNO2/c1-10(19-11(2)15-7-8-16(17)21-15)9-14(20)12-3-5-13(18)6-4-12/h3-8,10-11,14,19-20H,9H2,1-2H3/t10-,11-,14+/m1/s1
InChIKeyWQHDLIQVBITBPF-GYSYKLTISA-N
XLogP4.34
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of (1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol (CID 100600991) is (1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for (1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for (1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol is C[C@H](C[C@H](O)c1ccc(F)cc1)N[C@H](C)c1ccc(Br)o1.
What is the InChIKey of (1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is WQHDLIQVBITBPF-GYSYKLTISA-N. The full InChI is InChI=1S/C16H19BrFNO2/c1-10(19-11(2)15-7-8-16(17)21-15)9-14(20)12-3-5-13(18)6-4-12/h3-8,10-11,14,19-20H,9H2,1-2H3/t10-,11-,14+/m1/s1.
What are the key properties of (1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol?
(1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 356.24 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-[[(1R)-1-(5-bromofuran-2-yl)ethyl]amino]-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 100600991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).