(1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol

C8H5BrF3IO — CID 68607834

IUPAC(1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol
SMILESO[C@](I)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C8H5BrF3IO/c9-6-3-1-5(2-4-6)7(13,14)8(10,11)12/h1-4,14H/t7-/m1/s1
InChIKeyMWQZADZFNIQTGH-SSDOTTSWSA-N
MW380.93 g/mol
LogP3.59
Rot. Bonds1

About (1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol

(1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol (PubChem CID 68607834) has the molecular formula C8H5BrF3IO and a molecular weight of 380.93 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol
PubChem CID68607834
Molecular FormulaC8H5BrF3IO
Molecular Weight380.93 g/mol
Exact Mass379.85
IUPAC Name(1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol
SMILESO[C@](I)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C8H5BrF3IO/c9-6-3-1-5(2-4-6)7(13,14)8(10,11)12/h1-4,14H/t7-/m1/s1
InChIKeyMWQZADZFNIQTGH-SSDOTTSWSA-N
XLogP3.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.93
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol
CID 66582585
2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol;osmium
CID 160846358
2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol
CID 170770730
1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol
CID 10438461
(2R,3R)-2,3-bis(4-bromophenyl)butane-2,3-diol
CID 100920235
2-(4-bromophenyl)-1,1,1-trifluoropent-4-en-2-ol
CID 121006575
(2S)-3-amino-2-(4-bromophenyl)butan-2-ol
CID 153252372
(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 61100365
1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid
CID 159303524
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 631065
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
1-bromo-4-(1,1-difluoroprop-2-enyl)benzene
CID 125480479

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol?
The IUPAC name of (1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol (CID 68607834) is (1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol?
The canonical SMILES for (1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol is O[C@](I)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol?
The InChIKey is MWQZADZFNIQTGH-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H5BrF3IO/c9-6-3-1-5(2-4-6)7(13,14)8(10,11)12/h1-4,14H/t7-/m1/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol?
(1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol has a molecular weight of 380.93 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-2,2,2-trifluoro-1-iodoethanol is sourced from PubChem (CID 68607834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).