1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene

C12H14F4O — CID 70852240

IUPAC1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene
SMILESCCC(C)Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C12H14F4O/c1-3-8(2)6-9-4-5-10(13)11(7-9)17-12(14,15)16/h4-5,7-8H,3,6H2,1-2H3
InChIKeyTVEXAMGFTUBMMK-UHFFFAOYSA-N
MW250.23 g/mol
LogP4.31
Rot. Bonds4

About 1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene

1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene (PubChem CID 70852240) has the molecular formula C12H14F4O and a molecular weight of 250.23 g/mol. Its IUPAC name is 1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene
PubChem CID70852240
Molecular FormulaC12H14F4O
Molecular Weight250.23 g/mol
Exact Mass250.10
IUPAC Name1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene
SMILESCCC(C)Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C12H14F4O/c1-3-8(2)6-9-4-5-10(13)11(7-9)17-12(14,15)16/h4-5,7-8H,3,6H2,1-2H3
InChIKeyTVEXAMGFTUBMMK-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-fluoro-3-(trifluoromethoxy)phenyl]propan-2-amine
CID 170891288
1-fluoro-4-(2-methylbutyl)-2-propan-2-yloxybenzene
CID 70850763
ethane;4-ethyl-1-fluoro-2-(trifluoromethoxy)benzene
CID 143588899
3-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-1-ol
CID 138985656
2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene
CID 177016098
1-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-methylmethanamine
CID 70907082
3-[4-fluoro-3-(trifluoromethoxy)phenyl]propan-1-amine
CID 170878567
4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene
CID 118818887
1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine
CID 170889505
1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene
CID 158134110
2-(1,1-difluoroethoxy)-4-ethyl-1-fluorobenzene
CID 71232413
2-[4-fluoro-3-(trifluoromethoxy)phenyl]propanal
CID 174601594

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene (CID 70852240) is 1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene is CCC(C)Cc1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of 1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene?
The InChIKey is TVEXAMGFTUBMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4O/c1-3-8(2)6-9-4-5-10(13)11(7-9)17-12(14,15)16/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene?
1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene has a molecular weight of 250.23 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 70852240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).