(3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol

C16H16BrFOS — CID 106648361

IUPAC(3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
SMILESOC(c1cc2c(s1)CCCCC2)c1cccc(Br)c1F
InChIInChI=1S/C16H16BrFOS/c17-12-7-4-6-11(15(12)18)16(19)14-9-10-5-2-1-3-8-13(10)20-14/h4,6-7,9,16,19H,1-3,5,8H2
InChIKeyKTWXUAMSRIBGQA-UHFFFAOYSA-N
MW355.27 g/mol
LogP5.00
Rot. Bonds2

About (3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol

(3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol (PubChem CID 106648361) has the molecular formula C16H16BrFOS and a molecular weight of 355.27 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
PubChem CID106648361
Molecular FormulaC16H16BrFOS
Molecular Weight355.27 g/mol
Exact Mass354.01
IUPAC Name(3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
SMILESOC(c1cc2c(s1)CCCCC2)c1cccc(Br)c1F
InChIInChI=1S/C16H16BrFOS/c17-12-7-4-6-11(15(12)18)16(19)14-9-10-5-2-1-3-8-13(10)20-14/h4,6-7,9,16,19H,1-3,5,8H2
InChIKeyKTWXUAMSRIBGQA-UHFFFAOYSA-N
XLogP5.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.27
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol with MolForge

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Related Compounds

(3-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 106647646
(2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 107516165
(2,5-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 61099599
(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 114978572
phenyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 15424085
isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115794934
(2,5-dichlorothiophen-3-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 63426895
(4-fluoro-3,5-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 65296586
(2,6-difluoro-3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115829329
cyclopenten-1-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 55033988
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(3-fluoro-4-pyridinyl)methanol
CID 115833942
(4-fluoro-3-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 79747225

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol?
The IUPAC name of (3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol (CID 106648361) is (3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol is OC(c1cc2c(s1)CCCCC2)c1cccc(Br)c1F.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol?
The InChIKey is KTWXUAMSRIBGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFOS/c17-12-7-4-6-11(15(12)18)16(19)14-9-10-5-2-1-3-8-13(10)20-14/h4,6-7,9,16,19H,1-3,5,8H2.
What are the key properties of (3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol?
(3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol has a molecular weight of 355.27 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol is sourced from PubChem (CID 106648361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).