1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea

C12H14F4N2O3 — CID 97285673

IUPAC1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
SMILESCN(C[C@H](O)CO)C(=O)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H14F4N2O3/c1-18(5-7(20)6-19)11(21)17-9-4-2-3-8(10(9)13)12(14,15)16/h2-4,7,19-20H,5-6H2,1H3,(H,17,21)/t7-/m0/s1
InChIKeyXUTCRRUDNMXJPT-ZETCQYMHSA-N
MW310.25 g/mol
LogP1.66
Rot. Bonds4

About 1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea

1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea (PubChem CID 97285673) has the molecular formula C12H14F4N2O3 and a molecular weight of 310.25 g/mol. Its IUPAC name is 1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
PubChem CID97285673
Molecular FormulaC12H14F4N2O3
Molecular Weight310.25 g/mol
Exact Mass310.09
IUPAC Name1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
SMILESCN(C[C@H](O)CO)C(=O)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H14F4N2O3/c1-18(5-7(20)6-19)11(21)17-9-4-2-3-8(10(9)13)12(14,15)16/h2-4,7,19-20H,5-6H2,1H3,(H,17,21)/t7-/m0/s1
InChIKeyXUTCRRUDNMXJPT-ZETCQYMHSA-N
XLogP1.66
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 75397893
1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 3779878
1-cyclohexyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 69478072
1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea
CID 134099261
1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(2-methylprop-2-enoxy)phenyl]urea
CID 97284865
3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903895
3-(2-fluorophenyl)-1-(2-hydroxypropyl)-1-methylurea
CID 62334084
1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea
CID 3738164
3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea
CID 125169561
[2-fluoro-3-(trifluoromethyl)anilino]methanol
CID 143384342
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[[1-(hydroxymethyl)cyclobutyl]methyl]urea
CID 118761811

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea?
The IUPAC name of 1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea (CID 97285673) is 1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea?
The canonical SMILES for 1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea is CN(C[C@H](O)CO)C(=O)Nc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea?
The InChIKey is XUTCRRUDNMXJPT-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14F4N2O3/c1-18(5-7(20)6-19)11(21)17-9-4-2-3-8(10(9)13)12(14,15)16/h2-4,7,19-20H,5-6H2,1H3,(H,17,21)/t7-/m0/s1.
What are the key properties of 1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea?
1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea has a molecular weight of 310.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea is sourced from PubChem (CID 97285673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).