1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene

C17H18ClFO — CID 64765891

IUPAC1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene
SMILESCC(C)(C)c1ccccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C17H18ClFO/c1-17(2,3)14-6-4-5-7-16(14)20-11-12-8-9-13(19)10-15(12)18/h4-10H,11H2,1-3H3
InChIKeyPYWREWWAIXQVRO-UHFFFAOYSA-N
MW292.78 g/mol
LogP5.36
Rot. Bonds3

About 1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene

1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene (PubChem CID 64765891) has the molecular formula C17H18ClFO and a molecular weight of 292.78 g/mol. Its IUPAC name is 1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene
PubChem CID64765891
Molecular FormulaC17H18ClFO
Molecular Weight292.78 g/mol
Exact Mass292.10
IUPAC Name1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene
SMILESCC(C)(C)c1ccccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C17H18ClFO/c1-17(2,3)14-6-4-5-7-16(14)20-11-12-8-9-13(19)10-15(12)18/h4-10H,11H2,1-3H3
InChIKeyPYWREWWAIXQVRO-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.78
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzene, 1-chloro-4-(phenylmethoxy)-
CID 139062
2-(2,6-Dichlorobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10216788
2-(2-Chlorobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10309756
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067155
1-Chloro-2-(4-ethoxybenzyl)-4-iodobenzene
CID 25207582
4-[(2-Chloro-6-fluorophenyl)methoxy]benzeneacetonitrile
CID 2736552
3-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 45268104
(3Z)-3-[(4-chlorophenyl)methylidene]-4H-chromene
CID 45268973
3-[(4-chlorophenyl)methyl]-2H-chromene
CID 45272387
3-[(E)-2-(4-chlorophenyl)vinyl]-2H-chromene
CID 52941811
6-chloro-3-[(E)-3-phenylprop-1-enyl]-2H-chromene
CID 56655958
3-[3-(3-chlorophenyl)propyl]-3,4-dihydro-2H-chromene
CID 137654412

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene?
The IUPAC name of 1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene (CID 64765891) is 1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene is CC(C)(C)c1ccccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene?
The InChIKey is PYWREWWAIXQVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO/c1-17(2,3)14-6-4-5-7-16(14)20-11-12-8-9-13(19)10-15(12)18/h4-10H,11H2,1-3H3.
What are the key properties of 1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene?
1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene has a molecular weight of 292.78 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butylphenoxy)methyl]-2-chloro-4-fluorobenzene is sourced from PubChem (CID 64765891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).