1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene

C19H20BrFO — CID 174064808

IUPAC1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene
SMILESC[C@H](OCc1ccccc1)C1CC(F)(c2cccc(Br)c2)C1
InChIInChI=1S/C19H20BrFO/c1-14(22-13-15-6-3-2-4-7-15)16-11-19(21,12-16)17-8-5-9-18(20)10-17/h2-10,14,16H,11-13H2,1H3/t14-,16?,19?/m0/s1
InChIKeyKIVGTWRGTQRDDM-ASFAAARLSA-N
MW363.27 g/mol
LogP5.63
Rot. Bonds5

About 1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene

1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene (PubChem CID 174064808) has the molecular formula C19H20BrFO and a molecular weight of 363.27 g/mol. Its IUPAC name is 1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene
PubChem CID174064808
Molecular FormulaC19H20BrFO
Molecular Weight363.27 g/mol
Exact Mass362.07
IUPAC Name1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene
SMILESC[C@H](OCc1ccccc1)C1CC(F)(c2cccc(Br)c2)C1
InChIInChI=1S/C19H20BrFO/c1-14(22-13-15-6-3-2-4-7-15)16-11-19(21,12-16)17-8-5-9-18(20)10-17/h2-10,14,16H,11-13H2,1H3/t14-,16?,19?/m0/s1
InChIKeyKIVGTWRGTQRDDM-ASFAAARLSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.27
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 115047487
5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
CID 67722972
3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one
CID 144636079
2-[(3-bromophenyl)methoxy]-2-phenylacetic acid
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3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
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1-(3-bromophenyl)-N-(1-cyclopropylethyl)cyclopropan-1-amine
CID 115677263

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene?
The IUPAC name of 1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene (CID 174064808) is 1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene.
What is the SMILES notation for 1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene?
The canonical SMILES for 1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene is C[C@H](OCc1ccccc1)C1CC(F)(c2cccc(Br)c2)C1.
What is the InChIKey of 1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene?
The InChIKey is KIVGTWRGTQRDDM-ASFAAARLSA-N. The full InChI is InChI=1S/C19H20BrFO/c1-14(22-13-15-6-3-2-4-7-15)16-11-19(21,12-16)17-8-5-9-18(20)10-17/h2-10,14,16H,11-13H2,1H3/t14-,16?,19?/m0/s1.
What are the key properties of 1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene?
1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene has a molecular weight of 363.27 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-fluoro-3-[(1S)-1-phenylmethoxyethyl]cyclobutyl]benzene is sourced from PubChem (CID 174064808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).