1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene

C12H13ClF4O — CID 162590808

IUPAC1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene
SMILESCC(C)CCOc1ccc(Cl)c(F)c1C(F)(F)F
InChIInChI=1S/C12H13ClF4O/c1-7(2)5-6-18-9-4-3-8(13)11(14)10(9)12(15,16)17/h3-4,7H,5-6H2,1-2H3
InChIKeyPQLHZXXMWIBFIG-UHFFFAOYSA-N
MW284.68 g/mol
LogP4.92
Rot. Bonds4

About 1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene

1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene (PubChem CID 162590808) has the molecular formula C12H13ClF4O and a molecular weight of 284.68 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene
PubChem CID162590808
Molecular FormulaC12H13ClF4O
Molecular Weight284.68 g/mol
Exact Mass284.06
IUPAC Name1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene
SMILESCC(C)CCOc1ccc(Cl)c(F)c1C(F)(F)F
InChIInChI=1S/C12H13ClF4O/c1-7(2)5-6-18-9-4-3-8(13)11(14)10(9)12(15,16)17/h3-4,7H,5-6H2,1-2H3
InChIKeyPQLHZXXMWIBFIG-UHFFFAOYSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-butoxy-2,3-difluoro-4-(3-methylbutoxy)benzene
CID 170380825
2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene
CID 43141990
1-chloro-2-fluoro-4-methyl-3-(trifluoromethyl)benzene
CID 130776855
magnesium;1-chloro-2-(3-methylbutoxy)benzene-5-ide;bromide
CID 91656857
acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole
CID 19025824
1-fluoro-4-methyl-2-(3-methylbutoxy)benzene
CID 64854132
N-[[3-fluoro-4-(3-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107688358
2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
CID 59245479
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline
CID 82008322
2-chloro-6-(3-methylbutoxy)-4-(trifluoromethyl)pyridine
CID 102715140
1-[5-chloro-2-(3-methylbutoxy)phenyl]-N-methylethanamine
CID 55135205

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene (CID 162590808) is 1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene is CC(C)CCOc1ccc(Cl)c(F)c1C(F)(F)F.
What is the InChIKey of 1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene?
The InChIKey is PQLHZXXMWIBFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF4O/c1-7(2)5-6-18-9-4-3-8(13)11(14)10(9)12(15,16)17/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene?
1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene has a molecular weight of 284.68 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-(3-methylbutoxy)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 162590808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).