1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene

C16H25FO — CID 170651711

IUPAC1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene
SMILESCC(C)(C)c1cccc(OCC(F)C(C)(C)C)c1
InChIInChI=1S/C16H25FO/c1-15(2,3)12-8-7-9-13(10-12)18-11-14(17)16(4,5)6/h7-10,14H,11H2,1-6H3
InChIKeyQZMSQXNNJOIJBK-UHFFFAOYSA-N
MW252.37 g/mol
LogP4.75
Rot. Bonds3

About 1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene

1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene (PubChem CID 170651711) has the molecular formula C16H25FO and a molecular weight of 252.37 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene
PubChem CID170651711
Molecular FormulaC16H25FO
Molecular Weight252.37 g/mol
Exact Mass252.19
IUPAC Name1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene
SMILESCC(C)(C)c1cccc(OCC(F)C(C)(C)C)c1
InChIInChI=1S/C16H25FO/c1-15(2,3)12-8-7-9-13(10-12)18-11-14(17)16(4,5)6/h7-10,14H,11H2,1-6H3
InChIKeyQZMSQXNNJOIJBK-UHFFFAOYSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-tert-butylphenoxy)-3,3-dimethylbutan-2-amine
CID 43351797
2-(3-tert-butylphenoxy)-1-phenylethanamine
CID 43351796
3-(3-tert-butylphenoxy)-2-(methylamino)propan-1-ol
CID 64806251
6-(3-tert-butylphenoxy)hexan-3-ol
CID 106802689
1-amino-3-(3-tert-butylphenoxy)-2-methylpropan-2-ol
CID 64815259
(2S)-4-(3-tert-butylphenoxy)butan-2-amine
CID 39245152
2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892
1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene
CID 64995339
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889
1-[3-(trifluoromethyl)phenoxy]butan-2-amine
CID 11009853

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene?
The IUPAC name of 1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene (CID 170651711) is 1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene.
What is the SMILES notation for 1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene?
The canonical SMILES for 1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene is CC(C)(C)c1cccc(OCC(F)C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene?
The InChIKey is QZMSQXNNJOIJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FO/c1-15(2,3)12-8-7-9-13(10-12)18-11-14(17)16(4,5)6/h7-10,14H,11H2,1-6H3.
What are the key properties of 1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene?
1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene has a molecular weight of 252.37 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-fluoro-3,3-dimethylbutoxy)benzene is sourced from PubChem (CID 170651711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).