6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol

C14H21BrIO2P — CID 171076676

IUPAC6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol
SMILESCC(C)(CO)CCCC(OPI)c1cccc(Br)c1
InChIInChI=1S/C14H21BrIO2P/c1-14(2,10-17)8-4-7-13(18-19-16)11-5-3-6-12(15)9-11/h3,5-6,9,13,17,19H,4,7-8,10H2,1-2H3
InChIKeyXNDVAXGQWLCPRU-UHFFFAOYSA-N
MW459.10 g/mol
LogP5.64
Rot. Bonds8

About 6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol

6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol (PubChem CID 171076676) has the molecular formula C14H21BrIO2P and a molecular weight of 459.10 g/mol. Its IUPAC name is 6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol.

Molecular Properties

Compound Name6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol
PubChem CID171076676
Molecular FormulaC14H21BrIO2P
Molecular Weight459.10 g/mol
Exact Mass457.95
IUPAC Name6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol
SMILESCC(C)(CO)CCCC(OPI)c1cccc(Br)c1
InChIInChI=1S/C14H21BrIO2P/c1-14(2,10-17)8-4-7-13(18-19-16)11-5-3-6-12(15)9-11/h3,5-6,9,13,17,19H,4,7-8,10H2,1-2H3
InChIKeyXNDVAXGQWLCPRU-UHFFFAOYSA-N
XLogP5.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.10
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-7-(3-bromophenyl)-2,2-dimethylheptan-1-ol
CID 171079501
ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate
CID 171077674
6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol
CID 171077010
[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate
CID 171076710
benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate
CID 171078217
N-[2-(3-bromophenyl)-2-(3,3,3-trifluoropropoxy)ethyl]-2-methylpropan-2-amine
CID 82962979
(3-bromophenyl)-ethoxymethanol
CID 142187361
1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene
CID 114772930
1-(3-bromophenyl)-4-methylpentane-1,4-diamine
CID 116934811
N-[2-(3-bromophenyl)-2-(4-methylpentoxy)ethyl]-2-methylpropan-2-amine
CID 63474821
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene
CID 165489558

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol?
The IUPAC name of 6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol (CID 171076676) is 6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol.
What is the SMILES notation for 6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol?
The canonical SMILES for 6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol is CC(C)(CO)CCCC(OPI)c1cccc(Br)c1.
What is the InChIKey of 6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol?
The InChIKey is XNDVAXGQWLCPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrIO2P/c1-14(2,10-17)8-4-7-13(18-19-16)11-5-3-6-12(15)9-11/h3,5-6,9,13,17,19H,4,7-8,10H2,1-2H3.
What are the key properties of 6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol?
6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol has a molecular weight of 459.10 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol is sourced from PubChem (CID 171076676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).