1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

C14H16F6N2O — CID 163139296

IUPAC1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)N[C@@H](C)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F6N2O/c1-3-12(13(15,16)17,14(18,19)20)22-11(23)21-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,21,22,23)/t9-/m0/s1
InChIKeyJEATVIKKWUWMNG-VIFPVBQESA-N
MW342.28 g/mol
LogP4.32
Rot. Bonds4

About 1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 163139296) has the molecular formula C14H16F6N2O and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID163139296
Molecular FormulaC14H16F6N2O
Molecular Weight342.28 g/mol
Exact Mass342.12
IUPAC Name1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)N[C@@H](C)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F6N2O/c1-3-12(13(15,16)17,14(18,19)20)22-11(23)21-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,21,22,23)/t9-/m0/s1
InChIKeyJEATVIKKWUWMNG-VIFPVBQESA-N
XLogP4.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-2-(1-phenylethylcarbamoylamino)pentanoic acid
CID 61187475
2,2,3,3,3-pentafluoro-N-[(1S)-1-phenylethyl]propanamide
CID 14877204
2,2,3,3,3-pentafluoro-N-(1-phenylethyl)propanamide
CID 4153379
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
2-(aminomethyl)-2-ethyl-N-[(1S)-1-phenylethyl]butanamide
CID 115432548
1-tert-butyl-3-[1-(4-ethylphenyl)ethyl]urea
CID 108896878
(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 8865880
methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate
CID 45141206
(3S)-2,2-difluoro-3-hydroxy-3-phenyl-N-[(1S)-1-phenylethyl]pentanamide
CID 57381743
(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 10967206
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 163139296) is 1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(NC(=O)N[C@@H](C)c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is JEATVIKKWUWMNG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16F6N2O/c1-3-12(13(15,16)17,14(18,19)20)22-11(23)21-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,21,22,23)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 342.28 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 163139296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).