1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene

C12H16ClFO — CID 91718297

IUPAC1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene
SMILESCCC(C)COCc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFO/c1-3-9(2)7-15-8-10-11(13)5-4-6-12(10)14/h4-6,9H,3,7-8H2,1-2H3
InChIKeyNSDBQBIKKFKGQJ-UHFFFAOYSA-N
MW230.71 g/mol
LogP4.04
Rot. Bonds5

About 1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene

1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene (PubChem CID 91718297) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene
PubChem CID91718297
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene
SMILESCCC(C)COCc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFO/c1-3-9(2)7-15-8-10-11(13)5-4-6-12(10)14/h4-6,9H,3,7-8H2,1-2H3
InChIKeyNSDBQBIKKFKGQJ-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-2-(2-methylbutoxymethyl)benzene
CID 91704394
1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene
CID 129306706
1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]propan-1-amine
CID 61495804
1-[(2,6-difluorophenyl)methoxy]butan-2-amine
CID 102548785
2-[(2-chloro-6-fluorophenyl)methoxy]propane-1-thiol
CID 130205078
(2R)-1-[(2,6-dichlorophenyl)methoxy]propan-2-amine
CID 97057932
(2-chloro-6-fluorophenyl)methyl 2-aminopropanoate
CID 82115903
3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011
2-[(2-chloro-6-fluorophenyl)methoxy]acetic acid
CID 82158643
2,4-dichloro-1-(2-methylbutoxymethyl)benzene
CID 91723382
3-[(2-chloro-6-fluorophenyl)methoxy]-2,2-dimethylpropan-1-ol
CID 81218227

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene (CID 91718297) is 1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene is CCC(C)COCc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene?
The InChIKey is NSDBQBIKKFKGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO/c1-3-9(2)7-15-8-10-11(13)5-4-6-12(10)14/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene?
1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene has a molecular weight of 230.71 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-(2-methylbutoxymethyl)benzene is sourced from PubChem (CID 91718297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).