3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol

C7H3BrF12O — CID 71329880

IUPAC3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol
SMILESOC(CBr)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H3BrF12O/c8-1-2(21,4(11,12)6(15,16)17)3(9,10)5(13,14)7(18,19)20/h21H,1H2
InChIKeyUDVMHSDMSOYXMC-UHFFFAOYSA-N
MW410.98 g/mol
LogP4.14
Rot. Bonds4

About 3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol

3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol (PubChem CID 71329880) has the molecular formula C7H3BrF12O and a molecular weight of 410.98 g/mol. Its IUPAC name is 3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol.

Molecular Properties

Compound Name3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol
PubChem CID71329880
Molecular FormulaC7H3BrF12O
Molecular Weight410.98 g/mol
Exact Mass409.92
IUPAC Name3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol
SMILESOC(CBr)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H3BrF12O/c8-1-2(21,4(11,12)6(15,16)17)3(9,10)5(13,14)7(18,19)20/h21H,1H2
InChIKeyUDVMHSDMSOYXMC-UHFFFAOYSA-N
XLogP4.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.98
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol with MolForge

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Related Compounds

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosan-2-ol
CID 139882663
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecan-2-ol
CID 141075159
CID 175811708
CID 175811708
1,1,1,2,2,3,3,4,4,4-decafluorobutane;hydrofluoride
CID 175814235
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,2-pentafluoro-3-(trifluoromethyl)hex-5-en-3-ol
CID 20743967
1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-ol
CID 87401699
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
CID 172708323
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol
CID 14007658
1,1,1,2,2,3,3,4,4,4-decafluorobutane;N,N-diethylethanamine
CID 174739856
4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-methyloctan-3-ol
CID 151697911

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol?
The IUPAC name of 3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol (CID 71329880) is 3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol.
What is the SMILES notation for 3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol?
The canonical SMILES for 3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol is OC(CBr)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol?
The InChIKey is UDVMHSDMSOYXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF12O/c8-1-2(21,4(11,12)6(15,16)17)3(9,10)5(13,14)7(18,19)20/h21H,1H2.
What are the key properties of 3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol?
3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol has a molecular weight of 410.98 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol is sourced from PubChem (CID 71329880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).