1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea

C10H19F3N2O — CID 115629640

IUPAC1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea
SMILESCC(CNC(=O)NCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C10H19F3N2O/c1-7(9(2,3)4)5-14-8(16)15-6-10(11,12)13/h7H,5-6H2,1-4H3,(H2,14,15,16)
InChIKeyZJWKPDNBQXBZKI-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.53
Rot. Bonds3

About 1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea

1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea (PubChem CID 115629640) has the molecular formula C10H19F3N2O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea
PubChem CID115629640
Molecular FormulaC10H19F3N2O
Molecular Weight240.27 g/mol
Exact Mass240.14
IUPAC Name1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea
SMILESCC(CNC(=O)NCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C10H19F3N2O/c1-7(9(2,3)4)5-14-8(16)15-6-10(11,12)13/h7H,5-6H2,1-4H3,(H2,14,15,16)
InChIKeyZJWKPDNBQXBZKI-UHFFFAOYSA-N
XLogP2.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-Tert-butyl-3-(2,2-difluorobutyl)urea
CID 88582203
(4,4,4-Trifluoro-3,3-dimethylbutyl)urea
CID 89813919
1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea
CID 137434256
1-[(2R)-3-methylbutan-2-yl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea
CID 164555572
1-(3,3-Dimethylbutan-2-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea;ethane
CID 177964886
1-(2-Methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 2276905
1-Butyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 2276906
1-(4-Methylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 78854088
1,1-Bis(3-methylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 78891554
1-(2,2-Difluoroethyl)-3-(3,3,3-trifluoro-2,2-dimethylpropyl)urea
CID 100745301
1-(2,2,2-Trifluoroethyl)-3-(2,2,3-trimethylbutyl)urea
CID 102610396
1-(2,2-Dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 103461038

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea (CID 115629640) is 1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea is CC(CNC(=O)NCC(F)(F)F)C(C)(C)C.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea?
The InChIKey is ZJWKPDNBQXBZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O/c1-7(9(2,3)4)5-14-8(16)15-6-10(11,12)13/h7H,5-6H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea?
1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea has a molecular weight of 240.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea is sourced from PubChem (CID 115629640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).