1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea

C7H14F3N3O — CID 165448721

IUPAC1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea
SMILESCCCNC(=O)NC(CN)C(F)(F)F
InChIInChI=1S/C7H14F3N3O/c1-2-3-12-6(14)13-5(4-11)7(8,9)10/h5H,2-4,11H2,1H3,(H2,12,13,14)
InChIKeyBOVDQMHMKUWMAA-UHFFFAOYSA-N
MW213.20 g/mol
LogP0.59
Rot. Bonds4

About 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea

1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea (PubChem CID 165448721) has the molecular formula C7H14F3N3O and a molecular weight of 213.20 g/mol. Its IUPAC name is 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea.

Molecular Properties

Compound Name1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea
PubChem CID165448721
Molecular FormulaC7H14F3N3O
Molecular Weight213.20 g/mol
Exact Mass213.11
IUPAC Name1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea
SMILESCCCNC(=O)NC(CN)C(F)(F)F
InChIInChI=1S/C7H14F3N3O/c1-2-3-12-6(14)13-5(4-11)7(8,9)10/h5H,2-4,11H2,1H3,(H2,12,13,14)
InChIKeyBOVDQMHMKUWMAA-UHFFFAOYSA-N
XLogP0.59
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea?
The IUPAC name of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea (CID 165448721) is 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea.
What is the SMILES notation for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea?
The canonical SMILES for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea is CCCNC(=O)NC(CN)C(F)(F)F.
What is the InChIKey of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea?
The InChIKey is BOVDQMHMKUWMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3O/c1-2-3-12-6(14)13-5(4-11)7(8,9)10/h5H,2-4,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea?
1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea has a molecular weight of 213.20 g/mol, XLogP of 0.59, 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-propylurea is sourced from PubChem (CID 165448721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).