1-amino-3-(4,4,4-trifluorobutyl)urea

C5H10F3N3O — CID 115521675

IUPAC1-amino-3-(4,4,4-trifluorobutyl)urea
SMILESNNC(=O)NCCCC(F)(F)F
InChIInChI=1S/C5H10F3N3O/c6-5(7,8)2-1-3-10-4(12)11-9/h1-3,9H2,(H2,10,11,12)
InChIKeyPOFVQLRBQYKBOH-UHFFFAOYSA-N
MW185.15 g/mol
LogP0.50
Rot. Bonds3

About 1-amino-3-(4,4,4-trifluorobutyl)urea

1-amino-3-(4,4,4-trifluorobutyl)urea (PubChem CID 115521675) has the molecular formula C5H10F3N3O and a molecular weight of 185.15 g/mol. Its IUPAC name is 1-amino-3-(4,4,4-trifluorobutyl)urea.

Molecular Properties

Compound Name1-amino-3-(4,4,4-trifluorobutyl)urea
PubChem CID115521675
Molecular FormulaC5H10F3N3O
Molecular Weight185.15 g/mol
Exact Mass185.08
IUPAC Name1-amino-3-(4,4,4-trifluorobutyl)urea
SMILESNNC(=O)NCCCC(F)(F)F
InChIInChI=1S/C5H10F3N3O/c6-5(7,8)2-1-3-10-4(12)11-9/h1-3,9H2,(H2,10,11,12)
InChIKeyPOFVQLRBQYKBOH-UHFFFAOYSA-N
XLogP0.50
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Amino-1-propylurea
CID 12676227
1-Amino-3-(2,2,2-trifluoroethyl)urea
CID 43163995
1-Amino-3-(2,2-difluoroethyl)urea
CID 115408302
1-Amino-3-(3,3,3-trifluoropropyl)urea
CID 63227916
1-Amino-1-methyl-3-(3,3,3-trifluoropropyl)urea
CID 90218908
1-(Methylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride
CID 90317681
1-(Propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride
CID 90317694
1-Amino-3-(1,2,2-trifluoroethyl)urea
CID 87278645
1-(Methylamino)-3-(2,2,2-trifluoroethyl)urea
CID 90317682
1-(Propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea
CID 90317695
1-Amino-3-(4,4,4-trifluorobutan-2-yl)urea
CID 105936578
1-Amino-3-(2,2,3,3-tetrafluoropropyl)urea
CID 106295280

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4,4,4-trifluorobutyl)urea?
The IUPAC name of 1-amino-3-(4,4,4-trifluorobutyl)urea (CID 115521675) is 1-amino-3-(4,4,4-trifluorobutyl)urea.
What is the SMILES notation for 1-amino-3-(4,4,4-trifluorobutyl)urea?
The canonical SMILES for 1-amino-3-(4,4,4-trifluorobutyl)urea is NNC(=O)NCCCC(F)(F)F.
What is the InChIKey of 1-amino-3-(4,4,4-trifluorobutyl)urea?
The InChIKey is POFVQLRBQYKBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3N3O/c6-5(7,8)2-1-3-10-4(12)11-9/h1-3,9H2,(H2,10,11,12).
What are the key properties of 1-amino-3-(4,4,4-trifluorobutyl)urea?
1-amino-3-(4,4,4-trifluorobutyl)urea has a molecular weight of 185.15 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4,4,4-trifluorobutyl)urea is sourced from PubChem (CID 115521675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).