[3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid

C12H15F3N2O4 — CID 68608895

IUPAC[3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid
SMILESO=C(O)NCCC(O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)21-9-3-1-2-8(6-9)7-17-10(18)4-5-16-11(19)20/h1-3,6,10,16-18H,4-5,7H2,(H,19,20)
InChIKeySOZJZFQMKUKLIV-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.65
Rot. Bonds7

About [3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid

[3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid (PubChem CID 68608895) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is [3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid.

Molecular Properties

Compound Name[3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid
PubChem CID68608895
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name[3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid
SMILESO=C(O)NCCC(O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)21-9-3-1-2-8(6-9)7-17-10(18)4-5-16-11(19)20/h1-3,6,10,16-18H,4-5,7H2,(H,19,20)
InChIKeySOZJZFQMKUKLIV-UHFFFAOYSA-N
XLogP1.65
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-2-[[3-(trifluoromethoxy)phenyl]methylamino]acetic acid
CID 107105253
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
N-propan-2-yl-2-[[3-(trifluoromethoxy)phenyl]methylamino]acetamide
CID 103643810
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934
1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150586
2-oxo-4-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 160603297
1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 83306649
4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine
CID 104854651
(2R)-1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 86814419
cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 51412984
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid?
The IUPAC name of [3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid (CID 68608895) is [3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid.
What is the SMILES notation for [3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid?
The canonical SMILES for [3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid is O=C(O)NCCC(O)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of [3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid?
The InChIKey is SOZJZFQMKUKLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c13-12(14,15)21-9-3-1-2-8(6-9)7-17-10(18)4-5-16-11(19)20/h1-3,6,10,16-18H,4-5,7H2,(H,19,20).
What are the key properties of [3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid?
[3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid has a molecular weight of 308.26 g/mol, XLogP of 1.65, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamic acid is sourced from PubChem (CID 68608895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).