(3-butyl-5-fluoro-1H-inden-1-yl) acetate

C15H17FO2 — CID 50917721

IUPAC(3-butyl-5-fluoro-1H-inden-1-yl) acetate
SMILESCCCCC1=CC(OC(C)=O)c2ccc(F)cc21
InChIInChI=1S/C15H17FO2/c1-3-4-5-11-8-15(18-10(2)17)13-7-6-12(16)9-14(11)13/h6-9,15H,3-5H2,1-2H3
InChIKeyZCVPWIZVUSAKKS-UHFFFAOYSA-N
MW248.30 g/mol
LogP4.02
Rot. Bonds4

About (3-butyl-5-fluoro-1H-inden-1-yl) acetate

(3-butyl-5-fluoro-1H-inden-1-yl) acetate (PubChem CID 50917721) has the molecular formula C15H17FO2 and a molecular weight of 248.30 g/mol. Its IUPAC name is (3-butyl-5-fluoro-1H-inden-1-yl) acetate.

Molecular Properties

Compound Name(3-butyl-5-fluoro-1H-inden-1-yl) acetate
PubChem CID50917721
Molecular FormulaC15H17FO2
Molecular Weight248.30 g/mol
Exact Mass248.12
IUPAC Name(3-butyl-5-fluoro-1H-inden-1-yl) acetate
SMILESCCCCC1=CC(OC(C)=O)c2ccc(F)cc21
InChIInChI=1S/C15H17FO2/c1-3-4-5-11-8-15(18-10(2)17)13-7-6-12(16)9-14(11)13/h6-9,15H,3-5H2,1-2H3
InChIKeyZCVPWIZVUSAKKS-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl acetate
CID 8785
1-Phenylethyl propionate
CID 8432
1-Phenylethyl Acetate
CID 62341
O-Methylbenzyl acetate
CID 87085
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
p-Isopropylbenzyl acetate
CID 100990
1-Phenylpropyl butyrate
CID 61447
alpha,alpha-Dimethylbenzyl isobutyrate
CID 11830590
Benzyl pivalate
CID 74977
Benzenemethanol, 2,4-dimethyl-, 1-acetate
CID 94602
1-Phenylpropyl acetate
CID 101134

Frequently Asked Questions

What is the IUPAC name of (3-butyl-5-fluoro-1H-inden-1-yl) acetate?
The IUPAC name of (3-butyl-5-fluoro-1H-inden-1-yl) acetate (CID 50917721) is (3-butyl-5-fluoro-1H-inden-1-yl) acetate.
What is the SMILES notation for (3-butyl-5-fluoro-1H-inden-1-yl) acetate?
The canonical SMILES for (3-butyl-5-fluoro-1H-inden-1-yl) acetate is CCCCC1=CC(OC(C)=O)c2ccc(F)cc21.
What is the InChIKey of (3-butyl-5-fluoro-1H-inden-1-yl) acetate?
The InChIKey is ZCVPWIZVUSAKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2/c1-3-4-5-11-8-15(18-10(2)17)13-7-6-12(16)9-14(11)13/h6-9,15H,3-5H2,1-2H3.
What are the key properties of (3-butyl-5-fluoro-1H-inden-1-yl) acetate?
(3-butyl-5-fluoro-1H-inden-1-yl) acetate has a molecular weight of 248.30 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-5-fluoro-1H-inden-1-yl) acetate is sourced from PubChem (CID 50917721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).