(1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol

C15H11BrF4O — CID 165415767

IUPAC(1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C[C@@](F)([C@@H](O)c1ccc2cc(Br)ccc2c1)C(F)(F)F
InChIInChI=1S/C15H11BrF4O/c1-2-14(17,15(18,19)20)13(21)11-4-3-10-8-12(16)6-5-9(10)7-11/h2-8,13,21H,1H2/t13-,14+/m0/s1
InChIKeyKVYPCKIHCGRCPD-UONOGXRCSA-N
MW363.15 g/mol
LogP5.09
Rot. Bonds3

About (1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol

(1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol (PubChem CID 165415767) has the molecular formula C15H11BrF4O and a molecular weight of 363.15 g/mol. Its IUPAC name is (1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol
PubChem CID165415767
Molecular FormulaC15H11BrF4O
Molecular Weight363.15 g/mol
Exact Mass361.99
IUPAC Name(1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C[C@@](F)([C@@H](O)c1ccc2cc(Br)ccc2c1)C(F)(F)F
InChIInChI=1S/C15H11BrF4O/c1-2-14(17,15(18,19)20)13(21)11-4-3-10-8-12(16)6-5-9(10)7-11/h2-8,13,21H,1H2/t13-,14+/m0/s1
InChIKeyKVYPCKIHCGRCPD-UONOGXRCSA-N
XLogP5.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.15
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-Bromonaphthalen-2-yl)methanol
CID 264948
(8-Bromonaphthalen-1-yl)methanol
CID 2780087
2,2,2-Trifluoro-1-(naphthalen-2-yl)ethan-1-ol
CID 3765592
2-Bromo-1-(naphthalen-2-yl)ethan-1-ol
CID 13102054
(R)-2,2,2-Trifluoro-1-(2-naphthyl)ethanol
CID 10987939
2,2,2-Trifluoro-1-(4-methylnaphthalen-1-yl)ethan-1-ol
CID 4095172
7-Bromo-2-naphthalenemethanol
CID 22240133
(4-Bromonaphthalen-2-yl)methanol
CID 59869315
1-(4-Bromo-2-methylphenyl)-2,2,2-trifluoroethan-1-ol
CID 86767394
2-(3-Bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol
CID 90669669
Bis[2-bromo-4-phenyl-6-(trifluoromethyl)phenyl]methanol
CID 101389705
alpha-(Nonafluorobutyl)naphthalene-1-methanol
CID 101433639

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol?
The IUPAC name of (1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol (CID 165415767) is (1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol.
What is the SMILES notation for (1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol?
The canonical SMILES for (1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol is C=C[C@@](F)([C@@H](O)c1ccc2cc(Br)ccc2c1)C(F)(F)F.
What is the InChIKey of (1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol?
The InChIKey is KVYPCKIHCGRCPD-UONOGXRCSA-N. The full InChI is InChI=1S/C15H11BrF4O/c1-2-14(17,15(18,19)20)13(21)11-4-3-10-8-12(16)6-5-9(10)7-11/h2-8,13,21H,1H2/t13-,14+/m0/s1.
What are the key properties of (1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol?
(1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol has a molecular weight of 363.15 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol is sourced from PubChem (CID 165415767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).