3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene

C14H13ClF2OS — CID 55199092

IUPAC3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Cl)c2ccccc2OC(F)F)c(C)s1
InChIInChI=1S/C14H13ClF2OS/c1-8-7-11(9(2)19-8)13(15)10-5-3-4-6-12(10)18-14(16)17/h3-7,13-14H,1-2H3
InChIKeyYDRBYVAQDXDEKU-UHFFFAOYSA-N
MW302.77 g/mol
LogP5.29
Rot. Bonds4

About 3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene

3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene (PubChem CID 55199092) has the molecular formula C14H13ClF2OS and a molecular weight of 302.77 g/mol. Its IUPAC name is 3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene
PubChem CID55199092
Molecular FormulaC14H13ClF2OS
Molecular Weight302.77 g/mol
Exact Mass302.03
IUPAC Name3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Cl)c2ccccc2OC(F)F)c(C)s1
InChIInChI=1S/C14H13ClF2OS/c1-8-7-11(9(2)19-8)13(15)10-5-3-4-6-12(10)18-14(16)17/h3-7,13-14H,1-2H3
InChIKeyYDRBYVAQDXDEKU-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.77
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(difluoromethoxy)phenyl]-(2,5-dimethylthiophen-3-yl)methanamine
CID 43322455
3-[chloro-(2-iodophenyl)methyl]-2,5-dimethylthiophene
CID 63432545
N-[[2-(difluoromethoxy)phenyl]methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43098513
2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,4-difluorobenzene
CID 61084727
3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene
CID 63431997
1-(1-chloroethyl)-2-(difluoromethoxy)benzene
CID 43114935
2-[chloro-[2-(difluoromethoxy)phenyl]methyl]-1,3,5-trifluorobenzene
CID 63430465
(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methanol
CID 65278800
N-[(3-bromo-5-methylthiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]ethanamine
CID 65279517
3-chloro-2-[chloro-[2-(difluoromethoxy)phenyl]methyl]thiophene
CID 80530289
2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene
CID 63435734
[2-(difluoromethoxy)phenyl]-(5-methylthiophen-2-yl)methanol
CID 61101714

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene?
The IUPAC name of 3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene (CID 55199092) is 3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene is Cc1cc(C(Cl)c2ccccc2OC(F)F)c(C)s1.
What is the InChIKey of 3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene?
The InChIKey is YDRBYVAQDXDEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2OS/c1-8-7-11(9(2)19-8)13(15)10-5-3-4-6-12(10)18-14(16)17/h3-7,13-14H,1-2H3.
What are the key properties of 3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene?
3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene has a molecular weight of 302.77 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-[2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylthiophene is sourced from PubChem (CID 55199092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).