1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea

C13H17F3N2O — CID 51944178

IUPAC1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)[C@H](C)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-8(2)9(3)17-12(19)18-11-7-5-4-6-10(11)13(14,15)16/h4-9H,1-3H3,(H2,17,18,19)/t9-/m0/s1
InChIKeyCXCBQAWLCGGTBS-VIFPVBQESA-N
MW274.29 g/mol
LogP3.87
Rot. Bonds3

About 1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 51944178) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID51944178
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)[C@H](C)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-8(2)9(3)17-12(19)18-11-7-5-4-6-10(11)13(14,15)16/h4-9H,1-3H3,(H2,17,18,19)/t9-/m0/s1
InChIKeyCXCBQAWLCGGTBS-VIFPVBQESA-N
XLogP3.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 79023676
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 62092794
3-methyl-N-(2-phenylethyl)-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 42703737
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766
1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 106181144
1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 66106705
1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90523655
1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61314622
3-(ethylamino)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 62853226
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 51944178) is 1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea is CC(C)[C@H](C)NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is CXCBQAWLCGGTBS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8(2)9(3)17-12(19)18-11-7-5-4-6-10(11)13(14,15)16/h4-9H,1-3H3,(H2,17,18,19)/t9-/m0/s1.
What are the key properties of 1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 274.29 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 51944178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).