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

C17H18F2OS — CID 107516165

IUPAC(2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
SMILESCc1ccc(C(O)c2cc3c(s2)CCCCC3)c(F)c1F
InChIInChI=1S/C17H18F2OS/c1-10-7-8-12(16(19)15(10)18)17(20)14-9-11-5-3-2-4-6-13(11)21-14/h7-9,17,20H,2-6H2,1H3
InChIKeySCZUVEMGMGDZLS-UHFFFAOYSA-N
MW308.39 g/mol
LogP4.69
Rot. Bonds2

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

(2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol (PubChem CID 107516165) has the molecular formula C17H18F2OS and a molecular weight of 308.39 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol.

Molecular Properties

Compound Name(2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
PubChem CID107516165
Molecular FormulaC17H18F2OS
Molecular Weight308.39 g/mol
Exact Mass308.10
IUPAC Name(2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
SMILESCc1ccc(C(O)c2cc3c(s2)CCCCC3)c(F)c1F
InChIInChI=1S/C17H18F2OS/c1-10-7-8-12(16(19)15(10)18)17(20)14-9-11-5-3-2-4-6-13(11)21-14/h7-9,17,20H,2-6H2,1H3
InChIKeySCZUVEMGMGDZLS-UHFFFAOYSA-N
XLogP4.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,6-difluoro-3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115829329
(4-fluoro-3,5-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 65296586
(3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 106648361
(4-fluoro-3-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 79747225
(2,5-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 61099599
(2,5-dichlorothiophen-3-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 63426895
4,5,6,7-tetrahydro-1-benzothiophen-2-yl-(2,4,6-trimethylphenyl)methanol
CID 63426285
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4,5-dimethoxy-2-methylphenyl)methanol
CID 61081513
1-(5-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115851983
1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115852483
(4-bromo-5-methylthiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methanol
CID 107512420
cyclopenten-1-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 55033988

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol?
The IUPAC name of (2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol (CID 107516165) is (2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol.
What is the SMILES notation for (2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol?
The canonical SMILES for (2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol is Cc1ccc(C(O)c2cc3c(s2)CCCCC3)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol?
The InChIKey is SCZUVEMGMGDZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2OS/c1-10-7-8-12(16(19)15(10)18)17(20)14-9-11-5-3-2-4-6-13(11)21-14/h7-9,17,20H,2-6H2,1H3.
What are the key properties of (2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol?
(2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol has a molecular weight of 308.39 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol is sourced from PubChem (CID 107516165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).