[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid

C21H23BrFNO2 — CID 89110383

IUPAC[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid
SMILESC=CCC(CCN(C(=O)O)[C@@H](C)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H23BrFNO2/c1-3-4-17(18-7-11-20(23)12-8-18)13-14-24(21(25)26)15(2)16-5-9-19(22)10-6-16/h3,5-12,15,17H,1,4,13-14H2,2H3,(H,25,26)/t15-,17?/m0/s1
InChIKeyUYSYBRJWXNOENU-MYJWUSKBSA-N
MW420.32 g/mol
LogP6.38
Rot. Bonds8

About [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid

[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid (PubChem CID 89110383) has the molecular formula C21H23BrFNO2 and a molecular weight of 420.32 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid
PubChem CID89110383
Molecular FormulaC21H23BrFNO2
Molecular Weight420.32 g/mol
Exact Mass419.09
IUPAC Name[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid
SMILESC=CCC(CCN(C(=O)O)[C@@H](C)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H23BrFNO2/c1-3-4-17(18-7-11-20(23)12-8-18)13-14-24(21(25)26)15(2)16-5-9-19(22)10-6-16/h3,5-12,15,17H,1,4,13-14H2,2H3,(H,25,26)/t15-,17?/m0/s1
InChIKeyUYSYBRJWXNOENU-MYJWUSKBSA-N
XLogP6.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid?
The IUPAC name of [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid (CID 89110383) is [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid?
The canonical SMILES for [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid is C=CCC(CCN(C(=O)O)[C@@H](C)c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid?
The InChIKey is UYSYBRJWXNOENU-MYJWUSKBSA-N. The full InChI is InChI=1S/C21H23BrFNO2/c1-3-4-17(18-7-11-20(23)12-8-18)13-14-24(21(25)26)15(2)16-5-9-19(22)10-6-16/h3,5-12,15,17H,1,4,13-14H2,2H3,(H,25,26)/t15-,17?/m0/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid?
[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid has a molecular weight of 420.32 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-3-(4-fluorophenyl)hex-5-enyl]carbamic acid is sourced from PubChem (CID 89110383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).