2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol

C17H18BrFO — CID 79007506

IUPAC2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol
SMILESCCC(O)(Cc1ccccc1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H18BrFO/c1-2-17(20,11-13-6-4-3-5-7-13)12-14-8-9-16(19)15(18)10-14/h3-10,20H,2,11-12H2,1H3
InChIKeyJXFCZJNFNJDPIQ-UHFFFAOYSA-N
MW337.23 g/mol
LogP4.51
Rot. Bonds5

About 2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol

2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol (PubChem CID 79007506) has the molecular formula C17H18BrFO and a molecular weight of 337.23 g/mol. Its IUPAC name is 2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol.

Molecular Properties

Compound Name2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol
PubChem CID79007506
Molecular FormulaC17H18BrFO
Molecular Weight337.23 g/mol
Exact Mass336.05
IUPAC Name2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol
SMILESCCC(O)(Cc1ccccc1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H18BrFO/c1-2-17(20,11-13-6-4-3-5-7-13)12-14-8-9-16(19)15(18)10-14/h3-10,20H,2,11-12H2,1H3
InChIKeyJXFCZJNFNJDPIQ-UHFFFAOYSA-N
XLogP4.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methyl]-2-fluorobutan-1-amine
CID 112565924
azane;3-benzylpentan-3-ol
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2-benzyl-1-(2,5-dichlorophenyl)butan-2-ol
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2-benzyl-1-(3-bromothiophen-2-yl)butan-2-ol
CID 79007567
3-[(3-bromophenyl)methyl]pentan-3-ol
CID 60799504
4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene
CID 63458736
3-[(4-fluorophenyl)methyl]pentan-3-ol
CID 60797567
2-benzyl-1-(3,4-difluorophenyl)butan-2-amine
CID 82920189
2-(3,4-difluorophenyl)-1-phenylbutan-2-ol
CID 79008246
2-(aminomethyl)-3-(3-bromo-4-fluorophenyl)-2-phenylpropan-1-ol
CID 106508120
2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 62723478
1-(3-bromo-4-fluorophenyl)-2-(2-bromophenyl)propan-2-amine
CID 63408536

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol?
The IUPAC name of 2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol (CID 79007506) is 2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol.
What is the SMILES notation for 2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol?
The canonical SMILES for 2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol is CCC(O)(Cc1ccccc1)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol?
The InChIKey is JXFCZJNFNJDPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO/c1-2-17(20,11-13-6-4-3-5-7-13)12-14-8-9-16(19)15(18)10-14/h3-10,20H,2,11-12H2,1H3.
What are the key properties of 2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol?
2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol has a molecular weight of 337.23 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol is sourced from PubChem (CID 79007506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).