1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate

C19H21F3O2 — CID 145114371

IUPAC1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate
SMILESCCC(=O)OC(C)Cc1ccc(C)cc1F.Fc1cccc(F)c1
InChIInChI=1S/C13H17FO2.C6H4F2/c1-4-13(15)16-10(3)8-11-6-5-9(2)7-12(11)14;7-5-2-1-3-6(8)4-5/h5-7,10H,4,8H2,1-3H3;1-4H
InChIKeyAZHRMYGHKOKDIE-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.98
Rot. Bonds4

About 1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate

1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate (PubChem CID 145114371) has the molecular formula C19H21F3O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate.

Molecular Properties

Compound Name1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate
PubChem CID145114371
Molecular FormulaC19H21F3O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate
SMILESCCC(=O)OC(C)Cc1ccc(C)cc1F.Fc1cccc(F)c1
InChIInChI=1S/C13H17FO2.C6H4F2/c1-4-13(15)16-10(3)8-11-6-5-9(2)7-12(11)14;7-5-2-1-3-6(8)4-5/h5-7,10H,4,8H2,1-3H3;1-4H
InChIKeyAZHRMYGHKOKDIE-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-methyl-1-(2-methylpropyl)benzene
CID 59283432
[1-(3-fluorophenyl)-3-phenylpropan-2-yl] propanoate
CID 155148699
1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one
CID 83925746
1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate
CID 142400282
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate
CID 145114250
2-bromo-1-(2-fluoro-4-methylphenyl)-4,4-dimethylpentan-3-one
CID 55071639
2-[(3-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221147
[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645778
acetyloxymethyl 2-(2-fluoro-4-methylphenyl)acetate
CID 58883436
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
(3-fluorophenyl) propaneperoxoate
CID 174455690

Frequently Asked Questions

What is the IUPAC name of 1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate?
The IUPAC name of 1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate (CID 145114371) is 1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate.
What is the SMILES notation for 1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate?
The canonical SMILES for 1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate is CCC(=O)OC(C)Cc1ccc(C)cc1F.Fc1cccc(F)c1.
What is the InChIKey of 1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate?
The InChIKey is AZHRMYGHKOKDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2.C6H4F2/c1-4-13(15)16-10(3)8-11-6-5-9(2)7-12(11)14;7-5-2-1-3-6(8)4-5/h5-7,10H,4,8H2,1-3H3;1-4H.
What are the key properties of 1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate?
1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate has a molecular weight of 338.37 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate is sourced from PubChem (CID 145114371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).