1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea

C12H12F6N2O2 — CID 95980208

IUPAC1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC[C@H](O)C(F)(F)F)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F6N2O2/c13-11(14,15)7-1-3-8(4-2-7)20-10(22)19-6-5-9(21)12(16,17)18/h1-4,9,21H,5-6H2,(H2,19,20,22)/t9-/m0/s1
InChIKeyWTSYEWZEDWHDTB-VIFPVBQESA-N
MW330.23 g/mol
LogP3.14
Rot. Bonds4

About 1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 95980208) has the molecular formula C12H12F6N2O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID95980208
Molecular FormulaC12H12F6N2O2
Molecular Weight330.23 g/mol
Exact Mass330.08
IUPAC Name1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC[C@H](O)C(F)(F)F)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F6N2O2/c13-11(14,15)7-1-3-8(4-2-7)20-10(22)19-6-5-9(21)12(16,17)18/h1-4,9,21H,5-6H2,(H2,19,20,22)/t9-/m0/s1
InChIKeyWTSYEWZEDWHDTB-VIFPVBQESA-N
XLogP3.14
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea 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-[(3R)-3-(furan-3-yl)-3-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 97106421
1-(3-hydrazinyl-3-oxopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 67816843
1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63297615
1-(2-sulfamoylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60799942
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea
CID 95980213
1-(2-aminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63732530
1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 76953073
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
4-[(4-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837896
1-(4-chlorophenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea
CID 90523643

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 95980208) is 1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCC[C@H](O)C(F)(F)F)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WTSYEWZEDWHDTB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F6N2O2/c13-11(14,15)7-1-3-8(4-2-7)20-10(22)19-6-5-9(21)12(16,17)18/h1-4,9,21H,5-6H2,(H2,19,20,22)/t9-/m0/s1.
What are the key properties of 1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 330.23 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 95980208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).