(E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol

C16H14BrFO — CID 138977711

IUPAC(E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol
SMILESCc1ccc([C@@H](O)/C=C/c2cc(Br)ccc2F)cc1
InChIInChI=1S/C16H14BrFO/c1-11-2-4-12(5-3-11)16(19)9-6-13-10-14(17)7-8-15(13)18/h2-10,16,19H,1H3/b9-6+/t16-/m0/s1
InChIKeyMSQKQAQCILKTML-FSNWXROXSA-N
MW321.19 g/mol
LogP4.64
Rot. Bonds3

About (E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol

(E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol (PubChem CID 138977711) has the molecular formula C16H14BrFO and a molecular weight of 321.19 g/mol. Its IUPAC name is (E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol
PubChem CID138977711
Molecular FormulaC16H14BrFO
Molecular Weight321.19 g/mol
Exact Mass320.02
IUPAC Name(E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol
SMILESCc1ccc([C@@H](O)/C=C/c2cc(Br)ccc2F)cc1
InChIInChI=1S/C16H14BrFO/c1-11-2-4-12(5-3-11)16(19)9-6-13-10-14(17)7-8-15(13)18/h2-10,16,19H,1H3/b9-6+/t16-/m0/s1
InChIKeyMSQKQAQCILKTML-FSNWXROXSA-N
XLogP4.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

p-Bromobenzhydryl alcohol
CID 98221
(3-Bromophenyl)(phenyl)methanol
CID 285827
1-(4-Bromophenyl)ethanol
CID 95352
1-(2-Bromophenyl)ethanol
CID 95455
1-(3-Bromophenyl)ethanol
CID 98479
1-(3-Bromophenyl)-2,2,2-trifluoroethan-1-ol
CID 23423062
4-Bromo-alpha-propylbenzenemethanol
CID 90739
4-Bromo-alpha-ethylbenzenemethanol
CID 107290
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CID 2734868
(1R)-1-(3-bromophenyl)ethan-1-ol
CID 2734889
(1S)-1-(4-bromophenyl)ethan-1-ol
CID 2734890
1-(2-Bromophenyl)ethan-1-ol
CID 6950331

Frequently Asked Questions

What is the IUPAC name of (E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol?
The IUPAC name of (E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol (CID 138977711) is (E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol.
What is the SMILES notation for (E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol?
The canonical SMILES for (E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol is Cc1ccc([C@@H](O)/C=C/c2cc(Br)ccc2F)cc1.
What is the InChIKey of (E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol?
The InChIKey is MSQKQAQCILKTML-FSNWXROXSA-N. The full InChI is InChI=1S/C16H14BrFO/c1-11-2-4-12(5-3-11)16(19)9-6-13-10-14(17)7-8-15(13)18/h2-10,16,19H,1H3/b9-6+/t16-/m0/s1.
What are the key properties of (E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol?
(E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol has a molecular weight of 321.19 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol is sourced from PubChem (CID 138977711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).