(2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol

C14H12BrF5O — CID 156894779

IUPAC(2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol
SMILESC=CC[C@@]1(O)C(C)c2c(ccc(F)c2Br)C(F)(F)C1(F)F
InChIInChI=1S/C14H12BrF5O/c1-3-6-12(21)7(2)10-8(4-5-9(16)11(10)15)13(17,18)14(12,19)20/h3-5,7,21H,1,6H2,2H3/t7?,12-/m1/s1
InChIKeyLNMTZZWQBGLRKR-RKSKCOGQSA-N
MW371.14 g/mol
LogP4.74
Rot. Bonds2

About (2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol

(2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol (PubChem CID 156894779) has the molecular formula C14H12BrF5O and a molecular weight of 371.14 g/mol. Its IUPAC name is (2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol
PubChem CID156894779
Molecular FormulaC14H12BrF5O
Molecular Weight371.14 g/mol
Exact Mass370.00
IUPAC Name(2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol
SMILESC=CC[C@@]1(O)C(C)c2c(ccc(F)c2Br)C(F)(F)C1(F)F
InChIInChI=1S/C14H12BrF5O/c1-3-6-12(21)7(2)10-8(4-5-9(16)11(10)15)13(17,18)14(12,19)20/h3-5,7,21H,1,6H2,2H3/t7?,12-/m1/s1
InChIKeyLNMTZZWQBGLRKR-RKSKCOGQSA-N
XLogP4.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.14
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol?
The IUPAC name of (2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol (CID 156894779) is (2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol.
What is the SMILES notation for (2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol?
The canonical SMILES for (2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol is C=CC[C@@]1(O)C(C)c2c(ccc(F)c2Br)C(F)(F)C1(F)F.
What is the InChIKey of (2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol?
The InChIKey is LNMTZZWQBGLRKR-RKSKCOGQSA-N. The full InChI is InChI=1S/C14H12BrF5O/c1-3-6-12(21)7(2)10-8(4-5-9(16)11(10)15)13(17,18)14(12,19)20/h3-5,7,21H,1,6H2,2H3/t7?,12-/m1/s1.
What are the key properties of (2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol?
(2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol has a molecular weight of 371.14 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-bromo-3,3,4,4,7-pentafluoro-1-methyl-2-prop-2-enyl-1H-naphthalen-2-ol is sourced from PubChem (CID 156894779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).