carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol

C14H16F3NO5 — CID 71436755

IUPACcarbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
SMILESC#CCOCC(O)COc1ccccc1C(F)(F)F.NC(=O)O
InChIInChI=1S/C13H13F3O3.CH3NO2/c1-2-7-18-8-10(17)9-19-12-6-4-3-5-11(12)13(14,15)16;2-1(3)4/h1,3-6,10,17H,7-9H2;2H2,(H,3,4)
InChIKeyPBESRPXBFAWMPN-UHFFFAOYSA-N
MW335.28 g/mol
LogP1.72
Rot. Bonds6

About carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol

carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 71436755) has the molecular formula C14H16F3NO5 and a molecular weight of 335.28 g/mol. Its IUPAC name is carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Namecarbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID71436755
Molecular FormulaC14H16F3NO5
Molecular Weight335.28 g/mol
Exact Mass335.10
IUPAC Namecarbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
SMILESC#CCOCC(O)COc1ccccc1C(F)(F)F.NC(=O)O
InChIInChI=1S/C13H13F3O3.CH3NO2/c1-2-7-18-8-10(17)9-19-12-6-4-3-5-11(12)13(14,15)16;2-1(3)4/h1,3-6,10,17H,7-9H2;2H2,(H,3,4)
InChIKeyPBESRPXBFAWMPN-UHFFFAOYSA-N
XLogP1.72
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-amino-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 30121905
1-(2-chlorophenoxy)-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 167743089
3-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
CID 119950359
1-naphthalen-2-yloxy-3-prop-2-ynoxypropan-2-ol
CID 101173009
(2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride
CID 119741458
N-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 95787037
1-(1,2,4-triazol-4-yl)-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 75520357
2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 65442776
4,4-dimethyl-1-[2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 117241683
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 118862880
2-[2-(4,4,4-trifluoro-2-hydroxybutoxy)phenyl]acetamide
CID 167900172
[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 57254030

Frequently Asked Questions

What is the IUPAC name of carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol (CID 71436755) is carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol is C#CCOCC(O)COc1ccccc1C(F)(F)F.NC(=O)O.
What is the InChIKey of carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is PBESRPXBFAWMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3.CH3NO2/c1-2-7-18-8-10(17)9-19-12-6-4-3-5-11(12)13(14,15)16;2-1(3)4/h1,3-6,10,17H,7-9H2;2H2,(H,3,4).
What are the key properties of carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol?
carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 335.28 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;1-prop-2-ynoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 71436755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).