trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid

C18H13F5O5 — CID 71157688

IUPACtrans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1Oc1cccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)c1
InChIInChI=1S/C18H13F5O5/c19-17(20)28-15-6-9(18(21,22)23)4-5-13(15)26-10-2-1-3-11(7-10)27-14-8-12(14)16(24)25/h1-7,12,14,17H,8H2,(H,24,25)/t12-,14-/m1/s1
InChIKeyDNJWVKHBYZOAID-TZMCWYRMSA-N
MW404.29 g/mol
LogP4.95
Rot. Bonds7

About trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid (PubChem CID 71157688) has the molecular formula C18H13F5O5 and a molecular weight of 404.29 g/mol. Its IUPAC name is trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid
PubChem CID71157688
Molecular FormulaC18H13F5O5
Molecular Weight404.29 g/mol
Exact Mass404.07
IUPAC Nametrans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1Oc1cccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)c1
InChIInChI=1S/C18H13F5O5/c19-17(20)28-15-6-9(18(21,22)23)4-5-13(15)26-10-2-1-3-11(7-10)27-14-8-12(14)16(24)25/h1-7,12,14,17H,8H2,(H,24,25)/t12-,14-/m1/s1
InChIKeyDNJWVKHBYZOAID-TZMCWYRMSA-N
XLogP4.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid
CID 24855188
(2R)-2-[3-[1-(3-phenoxyphenyl)ethoxy]phenoxy]cyclopropane-1-carboxylic acid
CID 143583608
2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid
CID 24984234
1-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 13405100
4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854805
3-[2-chloro-5-(trifluoromethyl)phenoxy]benzoic acid
CID 19389250
(2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid
CID 67885896
2-(3-chlorophenoxy)-5-(trifluoromethyl)benzoic acid
CID 63512626
4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxy]phenol
CID 54042030
3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625137
2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24983767
2,2,2-trifluoroacetic acid;3-[3-(trifluoromethyl)phenoxy]azetidine
CID 130472690

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid (CID 71157688) is trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1Oc1cccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)c1.
What is the InChIKey of trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid?
The InChIKey is DNJWVKHBYZOAID-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H13F5O5/c19-17(20)28-15-6-9(18(21,22)23)4-5-13(15)26-10-2-1-3-11(7-10)27-14-8-12(14)16(24)25/h1-7,12,14,17H,8H2,(H,24,25)/t12-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid has a molecular weight of 404.29 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71157688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).