4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene

C21H28F2O2 — CID 171630666

IUPAC4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene
SMILESCCC(C)c1ccc(OC)c(F)c1.COc1c(F)cccc1C(C)C
InChIInChI=1S/C11H15FO.C10H13FO/c1-4-8(2)9-5-6-11(13-3)10(12)7-9;1-7(2)8-5-4-6-9(11)10(8)12-3/h5-8H,4H2,1-3H3;4-7H,1-3H3
InChIKeyDXFLGGQTUKVOLF-UHFFFAOYSA-N
MW350.45 g/mol
LogP6.31
Rot. Bonds5

About 4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene

4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene (PubChem CID 171630666) has the molecular formula C21H28F2O2 and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene.

Molecular Properties

Compound Name4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene
PubChem CID171630666
Molecular FormulaC21H28F2O2
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC Name4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene
SMILESCCC(C)c1ccc(OC)c(F)c1.COc1c(F)cccc1C(C)C
InChIInChI=1S/C11H15FO.C10H13FO/c1-4-8(2)9-5-6-11(13-3)10(12)7-9;1-7(2)8-5-4-6-9(11)10(8)12-3/h5-8H,4H2,1-3H3;4-7H,1-3H3
InChIKeyDXFLGGQTUKVOLF-UHFFFAOYSA-N
XLogP6.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207
1-fluoro-2-methoxy-3-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 177172407
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
1-(5-butan-2-yl-2-methoxyphenyl)ethanamine
CID 4319802
4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61083454
2-fluoro-1-methoxy-4-(4,4,4-trifluorobutan-2-yl)benzene
CID 174252314
4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61098601
(3-fluoro-4-methoxyphenyl)-naphthalen-1-ylmethanol
CID 61080907
2-(2-fluoro-6-methoxyphenoxy)-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 109416014
(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201759
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65433869
2-(3-fluoro-2-methoxyphenyl)propan-1-amine;hydrobromide
CID 117414447

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene?
The IUPAC name of 4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene (CID 171630666) is 4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene.
What is the SMILES notation for 4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene?
The canonical SMILES for 4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene is CCC(C)c1ccc(OC)c(F)c1.COc1c(F)cccc1C(C)C.
What is the InChIKey of 4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene?
The InChIKey is DXFLGGQTUKVOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO.C10H13FO/c1-4-8(2)9-5-6-11(13-3)10(12)7-9;1-7(2)8-5-4-6-9(11)10(8)12-3/h5-8H,4H2,1-3H3;4-7H,1-3H3.
What are the key properties of 4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene?
4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene has a molecular weight of 350.45 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-fluoro-1-methoxybenzene;1-fluoro-2-methoxy-3-propan-2-ylbenzene is sourced from PubChem (CID 171630666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).