1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

C14H21FN2O2 — CID 111444613

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCc1ccc(CNC(=O)NC(C)C(C)CO)cc1F
InChIInChI=1S/C14H21FN2O2/c1-9-4-5-12(6-13(9)15)7-16-14(19)17-11(3)10(2)8-18/h4-6,10-11,18H,7-8H2,1-3H3,(H2,16,17,19)
InChIKeyKTFOIWQSXDWMQB-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.95
Rot. Bonds5

About 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111444613) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111444613
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCc1ccc(CNC(=O)NC(C)C(C)CO)cc1F
InChIInChI=1S/C14H21FN2O2/c1-9-4-5-12(6-13(9)15)7-16-14(19)17-11(3)10(2)8-18/h4-6,10-11,18H,7-8H2,1-3H3,(H2,16,17,19)
InChIKeyKTFOIWQSXDWMQB-UHFFFAOYSA-N
XLogP1.95
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111455721
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111424633
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111455101
1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895473
2-[(3-fluoro-4-methylphenyl)methylcarbamoylamino]-N-propan-2-ylacetamide
CID 17417817
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
CID 97227118
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 111454837
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 33431185
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695391
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577
1-(4-hydroxy-3-methylbutan-2-yl)-3-(thiophen-3-ylmethyl)urea
CID 111454363

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111444613) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is Cc1ccc(CNC(=O)NC(C)C(C)CO)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is KTFOIWQSXDWMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-9-4-5-12(6-13(9)15)7-16-14(19)17-11(3)10(2)8-18/h4-6,10-11,18H,7-8H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 268.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111444613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).