1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea

C10H20F3N3O — CID 113463044

IUPAC1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C(N)CCN(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-7(2)8(14)4-5-16(3)9(17)15-6-10(11,12)13/h7-8H,4-6,14H2,1-3H3,(H,15,17)
InChIKeyFXXQOSYHGZSBJL-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.56
Rot. Bonds5

About 1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea

1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 113463044) has the molecular formula C10H20F3N3O and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID113463044
Molecular FormulaC10H20F3N3O
Molecular Weight255.28 g/mol
Exact Mass255.16
IUPAC Name1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C(N)CCN(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-7(2)8(14)4-5-16(3)9(17)15-6-10(11,12)13/h7-8H,4-6,14H2,1-3H3,(H,15,17)
InChIKeyFXXQOSYHGZSBJL-UHFFFAOYSA-N
XLogP1.56
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,2-difluoroethyl)-3-methylpiperidine-1-carboxamide
CID 84595795
1-Cyclopropyl-1-(3-methylpentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 53596548
1-Cyclobutyl-3-(cyclobutylmethyl)-1-(3,3,3-trifluoropropyl)urea
CID 71858906
2,2-dimethyl-N-(4,4,4-trifluorobutyl)pyrrolidine-1-carboxamide
CID 121525649
3-[4-(Difluoromethyl)cyclohexyl]-1,1-dimethylurea
CID 126794515
1-Propan-2-yl-3-[3-(trifluoromethyl)cyclobutyl]urea
CID 132292235
1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-propan-2-ylurea
CID 164639619
1-[1-(1-Cyclobutylpiperidin-3-yl)ethyl]-3-(2,2-difluoroethyl)urea
CID 86786392
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
CID 67976487
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (CID 113463044) is 1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is CC(C)C(N)CCN(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is FXXQOSYHGZSBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O/c1-7(2)8(14)4-5-16(3)9(17)15-6-10(11,12)13/h7-8H,4-6,14H2,1-3H3,(H,15,17).
What are the key properties of 1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 255.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylpentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 113463044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).