1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

C13H13F7N2O — CID 71672872

IUPAC1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)Nc1ccc(F)cc1C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F7N2O/c1-3-11(12(15,16)17,13(18,19)20)22-10(23)21-9-5-4-8(14)6-7(9)2/h4-6H,3H2,1-2H3,(H2,21,22,23)
InChIKeyKKEWIACBTVICQS-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.53
Rot. Bonds3

About 1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 71672872) has the molecular formula C13H13F7N2O and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID71672872
Molecular FormulaC13H13F7N2O
Molecular Weight346.25 g/mol
Exact Mass346.09
IUPAC Name1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)Nc1ccc(F)cc1C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F7N2O/c1-3-11(12(15,16)17,13(18,19)20)22-10(23)21-9-5-4-8(14)6-7(9)2/h4-6H,3H2,1-2H3,(H2,21,22,23)
InChIKeyKKEWIACBTVICQS-UHFFFAOYSA-N
XLogP4.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-fluoro-2-methylphenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754450
1-(2-hydroxyphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 948231
1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659
1-(4-fluoro-2-methylphenyl)-3-iodourea
CID 135276363
1-(4-fluoro-2-methylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 111967721
2-amino-N-(4-fluoro-2-methylphenyl)butanamide
CID 43649448
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(4-fluoro-2-methylphenyl)urea
CID 111335598
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
N-(4-fluoro-2-methylphenyl)-2-oxopropanamide
CID 143920338
N-(4-fluoro-2-methylphenyl)hexanamide
CID 17069266
2-chloro-N-[(4-fluoro-2-methylphenyl)carbamoyl]propanamide
CID 43146314

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 71672872) is 1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(NC(=O)Nc1ccc(F)cc1C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is KKEWIACBTVICQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F7N2O/c1-3-11(12(15,16)17,13(18,19)20)22-10(23)21-9-5-4-8(14)6-7(9)2/h4-6H,3H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 346.25 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 71672872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).