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

C17H18ClFO — CID 103041745

IUPAC4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene
SMILESCC(C)(C)c1ccccc1OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H18ClFO/c1-17(2,3)13-6-4-5-7-16(13)20-11-12-8-9-15(19)14(18)10-12/h4-10H,11H2,1-3H3
InChIKeyXPHDCFQZMWGKQN-UHFFFAOYSA-N
MW292.78 g/mol
LogP5.36
Rot. Bonds3

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

4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene (PubChem CID 103041745) has the molecular formula C17H18ClFO and a molecular weight of 292.78 g/mol. Its IUPAC name is 4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene
PubChem CID103041745
Molecular FormulaC17H18ClFO
Molecular Weight292.78 g/mol
Exact Mass292.10
IUPAC Name4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene
SMILESCC(C)(C)c1ccccc1OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H18ClFO/c1-17(2,3)13-6-4-5-7-16(13)20-11-12-8-9-15(19)14(18)10-12/h4-10H,11H2,1-3H3
InChIKeyXPHDCFQZMWGKQN-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

1-tert-butyl-2-[(4-chlorophenyl)methoxy]benzene
CID 19165261
1-tert-butyl-2-[(3-chlorophenyl)methoxy]benzene
CID 64765327
2-[(3-chloro-4-fluorophenyl)methoxy]aniline
CID 103037655
2-[(2-tert-butylphenoxy)methyl]-1,4-difluorobenzene
CID 64765519
2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline
CID 79582500
1-(2-tert-butylphenyl)-2-(3-chloro-4-fluorophenyl)ethanol
CID 103043527
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745
1-[4-[(2-tert-butylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 63496953
2-chloro-4-[[2-(trifluoromethyl)phenoxy]methyl]aniline
CID 117220190
2-[(3-chloro-4-fluorophenyl)methoxy]-5-fluorobenzenesulfonyl chloride
CID 103037941
4-chloro-3-[(3-chloro-4-fluorophenyl)methoxy]aniline
CID 103037684
5-[(2-tert-butylphenoxy)methyl]-2,4-dichloropyridine
CID 116519317

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene?
The IUPAC name of 4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene (CID 103041745) is 4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene is CC(C)(C)c1ccccc1OCc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene?
The InChIKey is XPHDCFQZMWGKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO/c1-17(2,3)13-6-4-5-7-16(13)20-11-12-8-9-15(19)14(18)10-12/h4-10H,11H2,1-3H3.
What are the key properties of 4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene?
4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-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 4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene is sourced from PubChem (CID 103041745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).