3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea

C13H18F2N2O4 — CID 125169561

IUPAC3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea
SMILESCc1cc(OC(F)F)ccc1NC(=O)N(C)C[C@H](O)CO
InChIInChI=1S/C13H18F2N2O4/c1-8-5-10(21-12(14)15)3-4-11(8)16-13(20)17(2)6-9(19)7-18/h3-5,9,12,18-19H,6-7H2,1-2H3,(H,16,20)/t9-/m0/s1
InChIKeyXGRUDOHAMAEHGG-VIFPVBQESA-N
MW304.29 g/mol
LogP1.41
Rot. Bonds6

About 3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea

3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea (PubChem CID 125169561) has the molecular formula C13H18F2N2O4 and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea
PubChem CID125169561
Molecular FormulaC13H18F2N2O4
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea
SMILESCc1cc(OC(F)F)ccc1NC(=O)N(C)C[C@H](O)CO
InChIInChI=1S/C13H18F2N2O4/c1-8-5-10(21-12(14)15)3-4-11(8)16-13(20)17(2)6-9(19)7-18/h3-5,9,12,18-19H,6-7H2,1-2H3,(H,16,20)/t9-/m0/s1
InChIKeyXGRUDOHAMAEHGG-VIFPVBQESA-N
XLogP1.41
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 75397893
3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076811
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2,4-dimethylphenyl)acetamide
CID 9023972
N-[4-(difluoromethoxy)-2-methylphenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516634
4-(difluoromethoxy)-N-(2,4-dimethylphenyl)benzamide
CID 1224653
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 2957053
1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(2-methylprop-2-enoxy)phenyl]urea
CID 97284865
N'-(2,3-dihydroxypropyl)-N-(2,4-dimethoxyphenyl)-N'-methylpropanediamide
CID 50956090
3-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(2,3-dihydroxypropyl)-1-methylurea
CID 118762782
3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859220
1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea
CID 2206459
N-[4-(difluoromethoxy)-2-methylphenyl]-2-methylpyrazole-3-carboxamide
CID 19475661

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea?
The IUPAC name of 3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea (CID 125169561) is 3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea.
What is the SMILES notation for 3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea?
The canonical SMILES for 3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea is Cc1cc(OC(F)F)ccc1NC(=O)N(C)C[C@H](O)CO.
What is the InChIKey of 3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea?
The InChIKey is XGRUDOHAMAEHGG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18F2N2O4/c1-8-5-10(21-12(14)15)3-4-11(8)16-13(20)17(2)6-9(19)7-18/h3-5,9,12,18-19H,6-7H2,1-2H3,(H,16,20)/t9-/m0/s1.
What are the key properties of 3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea?
3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea has a molecular weight of 304.29 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea is sourced from PubChem (CID 125169561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).