5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene

C21H26F2O3 — CID 162611291

IUPAC5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(CC[C@@H](C)c2ccc(C(C)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C21H26F2O3/c1-14(16-8-10-17(11-9-16)21(2,22)23)6-7-15-12-18(24-3)20(26-5)19(13-15)25-4/h8-14H,6-7H2,1-5H3/t14-/m1/s1
InChIKeyZJVBQHHSAZMJSF-CQSZACIVSA-N
MW364.43 g/mol
LogP5.56
Rot. Bonds8

About 5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene

5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene (PubChem CID 162611291) has the molecular formula C21H26F2O3 and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene
PubChem CID162611291
Molecular FormulaC21H26F2O3
Molecular Weight364.43 g/mol
Exact Mass364.19
IUPAC Name5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(CC[C@@H](C)c2ccc(C(C)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C21H26F2O3/c1-14(16-8-10-17(11-9-16)21(2,22)23)6-7-15-12-18(24-3)20(26-5)19(13-15)25-4/h8-14H,6-7H2,1-5H3/t14-/m1/s1
InChIKeyZJVBQHHSAZMJSF-CQSZACIVSA-N
XLogP5.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.43
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 174877647
1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 54605246
1-[3-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 78805305
[3-[4-(1,1-difluoroethyl)phenyl]-5-methoxy-4-methylphenyl]methanamine
CID 168904542
N-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 7914234
4-tert-butyl-N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 113095739
4-[5-(4-tert-butylphenyl)-3-methylpentyl]-2-methoxyphenol;methane
CID 161393125
4-[3-(3,4-dimethoxyphenyl)butyl]phenol
CID 91095418
O-[2-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethyl]hydroxylamine
CID 117406777
2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993
2-(3,4,5-trimethoxyphenyl)ethylsilane
CID 175460216
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55595817

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene (CID 162611291) is 5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene is COc1cc(CC[C@@H](C)c2ccc(C(C)(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of 5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene?
The InChIKey is ZJVBQHHSAZMJSF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26F2O3/c1-14(16-8-10-17(11-9-16)21(2,22)23)6-7-15-12-18(24-3)20(26-5)19(13-15)25-4/h8-14H,6-7H2,1-5H3/t14-/m1/s1.
What are the key properties of 5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene?
5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene has a molecular weight of 364.43 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[4-(1,1-difluoroethyl)phenyl]butyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 162611291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).