[3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid

C12H15F3N2O3 — CID 68608708

IUPAC[3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
SMILESO=C(O)NCCC(O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)9-3-1-8(2-4-9)7-17-10(18)5-6-16-11(19)20/h1-4,10,16-18H,5-7H2,(H,19,20)
InChIKeyAJPHDDIXNKVUGM-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.77
Rot. Bonds6

About [3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid

[3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid (PubChem CID 68608708) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is [3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid.

Molecular Properties

Compound Name[3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
PubChem CID68608708
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name[3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
SMILESO=C(O)NCCC(O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)9-3-1-8(2-4-9)7-17-10(18)5-6-16-11(19)20/h1-4,10,16-18H,5-7H2,(H,19,20)
InChIKeyAJPHDDIXNKVUGM-UHFFFAOYSA-N
XLogP1.77
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
2,3-dihydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 143478506
2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 65315346
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
N-[(4-chlorophenyl)methyl]-2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylamino]acetamide
CID 68967185
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 103389858
2-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 43499702
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110894292
N-(3-hydroxy-4-methylpentyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 111461371
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
CID 170166266
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid?
The IUPAC name of [3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid (CID 68608708) is [3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid.
What is the SMILES notation for [3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid?
The canonical SMILES for [3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid is O=C(O)NCCC(O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid?
The InChIKey is AJPHDDIXNKVUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)9-3-1-8(2-4-9)7-17-10(18)5-6-16-11(19)20/h1-4,10,16-18H,5-7H2,(H,19,20).
What are the key properties of [3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid?
[3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid has a molecular weight of 292.26 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid is sourced from PubChem (CID 68608708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).