1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea

C14H19F3N2O2 — CID 109389622

IUPAC1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NC(CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H19F3N2O2/c1-3-9(4-2)18-14(21)19-12(7-20)8-5-10(15)13(17)11(16)6-8/h5-6,9,12,20H,3-4,7H2,1-2H3,(H2,18,19,21)
InChIKeyWOZKIGHZECIWJH-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.63
Rot. Bonds6

About 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea

1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea (PubChem CID 109389622) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea
PubChem CID109389622
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NC(CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H19F3N2O2/c1-3-9(4-2)18-14(21)19-12(7-20)8-5-10(15)13(17)11(16)6-8/h5-6,9,12,20H,3-4,7H2,1-2H3,(H2,18,19,21)
InChIKeyWOZKIGHZECIWJH-UHFFFAOYSA-N
XLogP2.63
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea 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

1-(1-cyclopropylethyl)-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea
CID 109389001
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea
CID 109389958
1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea
CID 109390136
1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 99856797
1-(2-hydroxy-1-phenylethyl)-3-(3,4,5-trifluorophenyl)urea
CID 111458987
N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methoxy-2-phenylacetamide
CID 110026135
2-(3-hydroxy-4-methylphenyl)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]acetamide
CID 110004183
2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol
CID 124592742
3,4,5-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103772740
1-(2,3-difluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110908511
N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide
CID 114307677
1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
CID 47132828

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea?
The IUPAC name of 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea (CID 109389622) is 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea?
The canonical SMILES for 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea is CCC(CC)NC(=O)NC(CO)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea?
The InChIKey is WOZKIGHZECIWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-3-9(4-2)18-14(21)19-12(7-20)8-5-10(15)13(17)11(16)6-8/h5-6,9,12,20H,3-4,7H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea?
1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea has a molecular weight of 304.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea is sourced from PubChem (CID 109389622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).