chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate

C14H17ClF2O3 — CID 87396100

IUPACchloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate
SMILESCCCCC(C(=O)OCl)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C14H17ClF2O3/c1-2-3-4-12(14(18)20-15)10-5-7-11(8-6-10)19-9-13(16)17/h5-8,12-13H,2-4,9H2,1H3
InChIKeyMPZGWDIVHAKYGH-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.30
Rot. Bonds8

About chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate

chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate (PubChem CID 87396100) has the molecular formula C14H17ClF2O3 and a molecular weight of 306.74 g/mol. Its IUPAC name is chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate.

Molecular Properties

Compound Namechloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate
PubChem CID87396100
Molecular FormulaC14H17ClF2O3
Molecular Weight306.74 g/mol
Exact Mass306.08
IUPAC Namechloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate
SMILESCCCCC(C(=O)OCl)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C14H17ClF2O3/c1-2-3-4-12(14(18)20-15)10-5-7-11(8-6-10)19-9-13(16)17/h5-8,12-13H,2-4,9H2,1H3
InChIKeyMPZGWDIVHAKYGH-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-(4-aminophenyl)hexanoate
CID 124565457
2-amino-2-[4-(2,2-difluoroethoxy)phenyl]acetic acid
CID 84794175
2-(4-methoxyphenyl)hexanoate
CID 19815864
2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid
CID 57255635
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808
ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate
CID 67397907
2-(4-butoxyphenyl)pentanediamide
CID 20546483
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
2-[4-(1-oxo-1-piperidin-1-ylhexan-2-yl)phenoxy]acetic acid
CID 67330505
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide
CID 18459559
2-ethylhexyl 3-hydroxy-2-(4-methoxyphenyl)propanoate
CID 66702251

Frequently Asked Questions

What is the IUPAC name of chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate?
The IUPAC name of chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate (CID 87396100) is chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate.
What is the SMILES notation for chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate?
The canonical SMILES for chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate is CCCCC(C(=O)OCl)c1ccc(OCC(F)F)cc1.
What is the InChIKey of chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate?
The InChIKey is MPZGWDIVHAKYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2O3/c1-2-3-4-12(14(18)20-15)10-5-7-11(8-6-10)19-9-13(16)17/h5-8,12-13H,2-4,9H2,1H3.
What are the key properties of chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate?
chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate has a molecular weight of 306.74 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-[4-(2,2-difluoroethoxy)phenyl]hexanoate is sourced from PubChem (CID 87396100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).