1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea

C10H19F3N2O — CID 115583972

IUPAC1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)CC(C)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H19F3N2O/c1-7(2)5-8(3)15(4)9(16)14-6-10(11,12)13/h7-8H,5-6H2,1-4H3,(H,14,16)
InChIKeyWCUWQRQSNACZKI-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.62
Rot. Bonds4

About 1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea

1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115583972) has the molecular formula C10H19F3N2O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115583972
Molecular FormulaC10H19F3N2O
Molecular Weight240.27 g/mol
Exact Mass240.14
IUPAC Name1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)CC(C)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H19F3N2O/c1-7(2)5-8(3)15(4)9(16)14-6-10(11,12)13/h7-8H,5-6H2,1-4H3,(H,14,16)
InChIKeyWCUWQRQSNACZKI-UHFFFAOYSA-N
XLogP2.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-Cyclopropyl-1-(3-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 53596548
3-[4-(Difluoromethyl)cyclohexyl]-1,1-dimethylurea
CID 126794515
1-Propan-2-yl-3-[3-(trifluoromethyl)cyclobutyl]urea
CID 132292235
N,2-dimethyl-3-(trifluoromethyl)piperidine-1-carboxamide
CID 132297135
1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-propan-2-ylurea
CID 164639619
1-(2-Chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea
CID 54561152
5-Methyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
CID 67976490
1-Methyl-3-(3-methylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea
CID 68260672
3-(3-Ethylcyclopentyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 68260685
N-[(2S)-5,5,5-trifluoro-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 69468023
1-(2,2-Difluoroethyl)-1-methyl-3-(4-methylcyclohexyl)urea
CID 88913096
1-Methyl-3-(4-methylcyclohexyl)-1-(2,2,2-trifluoroethyl)urea
CID 89616481

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115583972) is 1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CC(C)CC(C)N(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WCUWQRQSNACZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O/c1-7(2)5-8(3)15(4)9(16)14-6-10(11,12)13/h7-8H,5-6H2,1-4H3,(H,14,16).
What are the key properties of 1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 240.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115583972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).