3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid

C18H19F2NO4 — CID 120509977

IUPAC3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid
SMILESCCOc1cc(CNCc2cccc(C(=O)O)c2)ccc1OC(F)F
InChIInChI=1S/C18H19F2NO4/c1-2-24-16-9-13(6-7-15(16)25-18(19)20)11-21-10-12-4-3-5-14(8-12)17(22)23/h3-9,18,21H,2,10-11H2,1H3,(H,22,23)
InChIKeyBVUDAWSZYJMPDI-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.67
Rot. Bonds9

About 3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid

3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid (PubChem CID 120509977) has the molecular formula C18H19F2NO4 and a molecular weight of 351.35 g/mol. Its IUPAC name is 3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid
PubChem CID120509977
Molecular FormulaC18H19F2NO4
Molecular Weight351.35 g/mol
Exact Mass351.13
IUPAC Name3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid
SMILESCCOc1cc(CNCc2cccc(C(=O)O)c2)ccc1OC(F)F
InChIInChI=1S/C18H19F2NO4/c1-2-24-16-9-13(6-7-15(16)25-18(19)20)11-21-10-12-4-3-5-14(8-12)17(22)23/h3-9,18,21H,2,10-11H2,1H3,(H,22,23)
InChIKeyBVUDAWSZYJMPDI-UHFFFAOYSA-N
XLogP3.67
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-N-methylacetamide
CID 43214426
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylbutan-2-ol
CID 63678697
3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044373
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 78895511
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine
CID 114615687
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656067
3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide
CID 119106804
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(furan-2-ylmethyl)methanamine
CID 16770566
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropane-1,2-diol
CID 66169814
4-(difluoromethoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethoxybenzamide
CID 9261772
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 61221726

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid (CID 120509977) is 3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid is CCOc1cc(CNCc2cccc(C(=O)O)c2)ccc1OC(F)F.
What is the InChIKey of 3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid?
The InChIKey is BVUDAWSZYJMPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO4/c1-2-24-16-9-13(6-7-15(16)25-18(19)20)11-21-10-12-4-3-5-14(8-12)17(22)23/h3-9,18,21H,2,10-11H2,1H3,(H,22,23).
What are the key properties of 3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid?
3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid has a molecular weight of 351.35 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 120509977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).