difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate

C22H31F2NO3 — CID 144584245

IUPACdifluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1c2cc(C#N)ccc2C[C@@H]1CC(C)CC(C)C.OC(F)F
InChIInChI=1S/C21H29NO2.CH2F2O/c1-5-24-21(23)12-20-18(9-15(4)8-14(2)3)11-17-7-6-16(13-22)10-19(17)20;2-1(3)4/h6-7,10,14-15,18,20H,5,8-9,11-12H2,1-4H3;1,4H/t15?,18-,20?;/m0./s1
InChIKeyWRXZAUVUNOWLHP-GVCIUVTCSA-N
MW395.49 g/mol
LogP5.04
Rot. Bonds7

About difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate

difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 144584245) has the molecular formula C22H31F2NO3 and a molecular weight of 395.49 g/mol. Its IUPAC name is difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Namedifluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID144584245
Molecular FormulaC22H31F2NO3
Molecular Weight395.49 g/mol
Exact Mass395.23
IUPAC Namedifluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1c2cc(C#N)ccc2C[C@@H]1CC(C)CC(C)C.OC(F)F
InChIInChI=1S/C21H29NO2.CH2F2O/c1-5-24-21(23)12-20-18(9-15(4)8-14(2)3)11-17-7-6-16(13-22)10-19(17)20;2-1(3)4/h6-7,10,14-15,18,20H,5,8-9,11-12H2,1-4H3;1,4H/t15?,18-,20?;/m0./s1
InChIKeyWRXZAUVUNOWLHP-GVCIUVTCSA-N
XLogP5.04
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate (CID 144584245) is difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)CC1c2cc(C#N)ccc2C[C@@H]1CC(C)CC(C)C.OC(F)F.
What is the InChIKey of difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is WRXZAUVUNOWLHP-GVCIUVTCSA-N. The full InChI is InChI=1S/C21H29NO2.CH2F2O/c1-5-24-21(23)12-20-18(9-15(4)8-14(2)3)11-17-7-6-16(13-22)10-19(17)20;2-1(3)4/h6-7,10,14-15,18,20H,5,8-9,11-12H2,1-4H3;1,4H/t15?,18-,20?;/m0./s1.
What are the key properties of difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate?
difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 395.49 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethanol;ethyl 2-[(2S)-6-cyano-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 144584245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).