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

C7H13F3N2O — CID 115575963

IUPAC1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O/c1-5(2)3-11-6(13)12-4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,12,13)
InChIKeyZEVUXMFAWCBGQF-UHFFFAOYSA-N
MW198.19 g/mol
LogP1.50
Rot. Bonds3

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

1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115575963) has the molecular formula C7H13F3N2O and a molecular weight of 198.19 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115575963
Molecular FormulaC7H13F3N2O
Molecular Weight198.19 g/mol
Exact Mass198.10
IUPAC Name1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O/c1-5(2)3-11-6(13)12-4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,12,13)
InChIKeyZEVUXMFAWCBGQF-UHFFFAOYSA-N
XLogP1.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

Isobutylurea
CID 79051
Urea, N,N'-bis(2-methylpropyl)-
CID 3013983
Urea, 1-ethyl-3-isobutyl-
CID 217016
1-[(2S)-butan-2-yl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
CID 2276889
N-isobutyl-N'-(trifluoroacetyl)urea
CID 1589519
1,3-Bis(2,3,3-trifluoropropyl)urea
CID 22005457
2,3,3-Trifluoropropylurea
CID 22005458
1-Butyl-3-(trifluoromethyl)urea
CID 53881696
1-Ethyl-3-(2,2,2-trifluoroethyl)urea
CID 54139920
1-(2,2-Difluoroethyl)-3-ethylurea
CID 54143786
1-Propyl-3-(2,2,2-trifluoroethyl)urea
CID 54195899
4-Amino-5-(trifluoromethyl)-1,3-diazinan-2-one
CID 57174118

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea (CID 115575963) is 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea is CC(C)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ZEVUXMFAWCBGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O/c1-5(2)3-11-6(13)12-4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 198.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115575963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).