2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene

C13H18ClFO — CID 135141219

IUPAC2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene
SMILESCCCC(C)(C)OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFO/c1-4-7-13(2,3)16-9-10-5-6-12(15)11(14)8-10/h5-6,8H,4,7,9H2,1-3H3
InChIKeyFWIHEDOSGYLQEX-UHFFFAOYSA-N
MW244.74 g/mol
LogP4.57
Rot. Bonds5

About 2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene

2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene (PubChem CID 135141219) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene
PubChem CID135141219
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene
SMILESCCCC(C)(C)OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFO/c1-4-7-13(2,3)16-9-10-5-6-12(15)11(14)8-10/h5-6,8H,4,7,9H2,1-3H3
InChIKeyFWIHEDOSGYLQEX-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene
CID 135141224
N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine
CID 103041062
1-(3-chloro-4-fluorophenyl)-N,2-dimethylpropan-2-amine
CID 82649708
4-(3-chloro-4-fluorophenyl)-2-methylbutan-2-ol
CID 82471704
2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 103041060
2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile
CID 103041867
1-(3-chloro-4-fluorophenyl)-3-ethoxy-2-methylpropan-2-amine
CID 103039293
4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene
CID 103041745
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
N-tert-butyl-4-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 103042326
3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 103041034
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine
CID 103039245

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene?
The IUPAC name of 2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene (CID 135141219) is 2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene is CCCC(C)(C)OCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene?
The InChIKey is FWIHEDOSGYLQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-4-7-13(2,3)16-9-10-5-6-12(15)11(14)8-10/h5-6,8H,4,7,9H2,1-3H3.
What are the key properties of 2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene?
2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene has a molecular weight of 244.74 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene is sourced from PubChem (CID 135141219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).