1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C14H19F3N2O3 — CID 110027288

IUPAC1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)(C)[C@@H](CO)NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2O3/c1-13(2,3)11(8-20)19-12(21)18-9-4-6-10(7-5-9)22-14(15,16)17/h4-7,11,20H,8H2,1-3H3,(H2,18,19,21)/t11-/m1/s1
InChIKeyLSSVREZZOBNSHB-LLVKDONJSA-N
MW320.31 g/mol
LogP3.11
Rot. Bonds4

About 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 110027288) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID110027288
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)(C)[C@@H](CO)NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2O3/c1-13(2,3)11(8-20)19-12(21)18-9-4-6-10(7-5-9)22-14(15,16)17/h4-7,11,20H,8H2,1-3H3,(H2,18,19,21)/t11-/m1/s1
InChIKeyLSSVREZZOBNSHB-LLVKDONJSA-N
XLogP3.11
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564852
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 3720733
(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7562583
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 90863717
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565179

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 110027288) is 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)(C)[C@@H](CO)NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is LSSVREZZOBNSHB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-13(2,3)11(8-20)19-12(21)18-9-4-6-10(7-5-9)22-14(15,16)17/h4-7,11,20H,8H2,1-3H3,(H2,18,19,21)/t11-/m1/s1.
What are the key properties of 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 320.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 110027288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).