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

C12H15F3N2O3 — CID 87514540

IUPAChydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
SMILESO=C(O)N(O)CCCNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)10-4-1-3-9(7-10)8-16-5-2-6-17(20)11(18)19/h1,3-4,7,16,20H,2,5-6,8H2,(H,18,19)
InChIKeyKZBKJNGIRDPNCT-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.55
Rot. Bonds6

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

hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid (PubChem CID 87514540) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid.

Molecular Properties

Compound Namehydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
PubChem CID87514540
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Namehydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
SMILESO=C(O)N(O)CCCNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)10-4-1-3-9(7-10)8-16-5-2-6-17(20)11(18)19/h1,3-4,7,16,20H,2,5-6,8H2,(H,18,19)
InChIKeyKZBKJNGIRDPNCT-UHFFFAOYSA-N
XLogP2.55
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43090002
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
N-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 60761684
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115592418
5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
CID 103232638
N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
CID 17367770

Frequently Asked Questions

What is the IUPAC name of hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid?
The IUPAC name of hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid (CID 87514540) is hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid.
What is the SMILES notation for hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid?
The canonical SMILES for hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid is O=C(O)N(O)CCCNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid?
The InChIKey is KZBKJNGIRDPNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)10-4-1-3-9(7-10)8-16-5-2-6-17(20)11(18)19/h1,3-4,7,16,20H,2,5-6,8H2,(H,18,19).
What are the key properties of hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid?
hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid has a molecular weight of 292.26 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid is sourced from PubChem (CID 87514540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).