1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea

C9H18F3N3O — CID 165448722

IUPAC1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea
SMILESCC(C)C(C)NC(=O)NC(CN)C(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-5(2)6(3)14-8(16)15-7(4-13)9(10,11)12/h5-7H,4,13H2,1-3H3,(H2,14,15,16)
InChIKeyJNRDOQUDFNTRQY-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.22
Rot. Bonds4

About 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea

1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea (PubChem CID 165448722) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea
PubChem CID165448722
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC Name1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea
SMILESCC(C)C(C)NC(=O)NC(CN)C(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-5(2)6(3)14-8(16)15-7(4-13)9(10,11)12/h5-7H,4,13H2,1-3H3,(H2,14,15,16)
InChIKeyJNRDOQUDFNTRQY-UHFFFAOYSA-N
XLogP1.22
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea
CID 165448721
(3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid
CID 89486717
1-methyl-3-(3-methylbutan-2-yl)urea
CID 115575176
7-amino-N-(3-methylbutan-2-yl)heptanamide;hydrochloride
CID 119678384
(2R)-4-methyl-2-(3-methylbutan-2-ylcarbamoylamino)pentanoic acid
CID 78976126
1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea
CID 130891248
4-amino-3-methoxy-N-(3-methylbutan-2-yl)butanamide
CID 103154290
N-[(2R)-1-aminopropan-2-yl]-2-fluoro-2-methylpropanamide
CID 130562063
2-amino-2-methyl-N-(3-methylbutan-2-yl)propanamide
CID 61264796
2-(2-aminoethylsulfonyl)-N-(3-methylbutan-2-yl)acetamide
CID 81174763
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
CID 175752863
3-(ethylamino)-4,4,4-trifluoro-N-propan-2-ylbutanamide
CID 88589073

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea (CID 165448722) is 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea is CC(C)C(C)NC(=O)NC(CN)C(F)(F)F.
What is the InChIKey of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea?
The InChIKey is JNRDOQUDFNTRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-5(2)6(3)14-8(16)15-7(4-13)9(10,11)12/h5-7H,4,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea?
1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea has a molecular weight of 241.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 165448722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).