2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene

C17H18ClFS — CID 79747150

IUPAC2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
SMILESCc1cc(C(Cl)c2cc3c(s2)CCCCC3)ccc1F
InChIInChI=1S/C17H18ClFS/c1-11-9-13(7-8-14(11)19)17(18)16-10-12-5-3-2-4-6-15(12)20-16/h7-10,17H,2-6H2,1H3
InChIKeyCNHCXRIYLFRDBJ-UHFFFAOYSA-N
MW308.85 g/mol
LogP5.79
Rot. Bonds2

About 2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene

2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene (PubChem CID 79747150) has the molecular formula C17H18ClFS and a molecular weight of 308.85 g/mol. Its IUPAC name is 2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene.

Molecular Properties

Compound Name2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
PubChem CID79747150
Molecular FormulaC17H18ClFS
Molecular Weight308.85 g/mol
Exact Mass308.08
IUPAC Name2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
SMILESCc1cc(C(Cl)c2cc3c(s2)CCCCC3)ccc1F
InChIInChI=1S/C17H18ClFS/c1-11-9-13(7-8-14(11)19)17(18)16-10-12-5-3-2-4-6-15(12)20-16/h7-10,17H,2-6H2,1H3
InChIKeyCNHCXRIYLFRDBJ-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.85
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoro-3-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 79747225
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63434660
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 79730541
2-chloro-5-[chloro-(4-fluoro-3-methylphenyl)methyl]-3-methylthiophene
CID 102764820
2-[chloro-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63430519
2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63428614
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 65296618
2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 106880069
(4-fluoro-3,5-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 65296586
2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63432379
(2,6-difluoro-3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115829329
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 79730614

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The IUPAC name of 2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene (CID 79747150) is 2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene.
What is the SMILES notation for 2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The canonical SMILES for 2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene is Cc1cc(C(Cl)c2cc3c(s2)CCCCC3)ccc1F.
What is the InChIKey of 2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The InChIKey is CNHCXRIYLFRDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFS/c1-11-9-13(7-8-14(11)19)17(18)16-10-12-5-3-2-4-6-15(12)20-16/h7-10,17H,2-6H2,1H3.
What are the key properties of 2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene has a molecular weight of 308.85 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene is sourced from PubChem (CID 79747150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).