azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate

C19H26F3NO4 — CID 173385554

IUPACazane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate
SMILESCCC.N.O.O=C(O)COC(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3O3.C3H8.H3N.H2O/c17-16(18,19)13-8-4-7-12(9-13)15(22-10-14(20)21)11-5-2-1-3-6-11;1-3-2;;/h1-9,15H,10H2,(H,20,21);3H2,1-2H3;1H3;1H2
InChIKeyBSELRNZTXQZSRG-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.65
Rot. Bonds5

About azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate

azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate (PubChem CID 173385554) has the molecular formula C19H26F3NO4 and a molecular weight of 389.41 g/mol. Its IUPAC name is azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate.

Molecular Properties

Compound Nameazane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate
PubChem CID173385554
Molecular FormulaC19H26F3NO4
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Nameazane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate
SMILESCCC.N.O.O=C(O)COC(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3O3.C3H8.H3N.H2O/c17-16(18,19)13-8-4-7-12(9-13)15(22-10-14(20)21)11-5-2-1-3-6-11;1-3-2;;/h1-9,15H,10H2,(H,20,21);3H2,1-2H3;1H3;1H2
InChIKeyBSELRNZTXQZSRG-UHFFFAOYSA-N
XLogP4.65
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azane;2-benzhydryloxyacetic acid;propane
CID 173385608
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
CID 89393334
N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 21153446
3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 64527201
2-[[3-[[(3,4-dichlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl]-[3-(trifluoromethyl)phenyl]methoxy]acetic acid
CID 173220467
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetic acid;hydrochloride
CID 87973193
1-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 83225619
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 59713016
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186

Frequently Asked Questions

What is the IUPAC name of azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate?
The IUPAC name of azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate (CID 173385554) is azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate.
What is the SMILES notation for azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate?
The canonical SMILES for azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate is CCC.N.O.O=C(O)COC(c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate?
The InChIKey is BSELRNZTXQZSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3.C3H8.H3N.H2O/c17-16(18,19)13-8-4-7-12(9-13)15(22-10-14(20)21)11-5-2-1-3-6-11;1-3-2;;/h1-9,15H,10H2,(H,20,21);3H2,1-2H3;1H3;1H2.
What are the key properties of azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate?
azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate has a molecular weight of 389.41 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate is sourced from PubChem (CID 173385554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).