1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

C14H20F3N3O — CID 79647075

IUPAC1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(CC(C)(C)CN)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H20F3N3O/c1-13(2,8-18)9-20(3)12(21)19-11-6-4-10(5-7-11)14(15,16)17/h4-7H,8-9,18H2,1-3H3,(H,19,21)
InChIKeyCKOJCGDNWNIGLY-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.15
Rot. Bonds4

About 1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 79647075) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID79647075
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(CC(C)(C)CN)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H20F3N3O/c1-13(2,8-18)9-20(3)12(21)19-11-6-4-10(5-7-11)14(15,16)17/h4-7H,8-9,18H2,1-3H3,(H,19,21)
InChIKeyCKOJCGDNWNIGLY-UHFFFAOYSA-N
XLogP3.15
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea
CID 79652704
2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 43318418
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 79648191
1-(2-hydroxypropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 62333331
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]butanamide
CID 119655169
1-(3-amino-2,2-dimethylpropyl)-3-(2-fluorophenyl)-1-methylurea
CID 79652509
3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 60892761
1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 91905230
1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 55696576
1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea
CID 142124738
N-(3-amino-2,2-dimethylpropyl)-2-(4-fluorophenyl)-N,2-dimethylpropanamide
CID 119654096
1-ethyl-1-(2-hydroxypropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 51102226

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CID 79647075) is 1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is CN(CC(C)(C)CN)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is CKOJCGDNWNIGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-13(2,8-18)9-20(3)12(21)19-11-6-4-10(5-7-11)14(15,16)17/h4-7H,8-9,18H2,1-3H3,(H,19,21).
What are the key properties of 1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?
1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 303.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 79647075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).