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

C9H17F3N2O — CID 115663087

IUPAC1-butyl-3-(4,4,4-trifluorobutyl)urea
SMILESCCCCNC(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-2-3-6-13-8(15)14-7-4-5-9(10,11)12/h2-7H2,1H3,(H2,13,14,15)
InChIKeyKLFXSPLMFNKSPO-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.43
Rot. Bonds6

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

1-butyl-3-(4,4,4-trifluorobutyl)urea (PubChem CID 115663087) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-butyl-3-(4,4,4-trifluorobutyl)urea.

Molecular Properties

Compound Name1-butyl-3-(4,4,4-trifluorobutyl)urea
PubChem CID115663087
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name1-butyl-3-(4,4,4-trifluorobutyl)urea
SMILESCCCCNC(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-2-3-6-13-8(15)14-7-4-5-9(10,11)12/h2-7H2,1H3,(H2,13,14,15)
InChIKeyKLFXSPLMFNKSPO-UHFFFAOYSA-N
XLogP2.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-octylurea
CID 17269600
1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea
CID 115758261
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
ethyl N-(4,4,4-trifluorobutyl)carbamate
CID 79039127
N-(5,5,5-trifluoropentyl)butanamide
CID 115491572
2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid
CID 115521461
2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793296
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
CID 115521291
1-butyl-3-octylurea;fluoroboronic acid
CID 19004852
3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521243
1-(6,6-dimethylheptyl)-3-pentylurea
CID 143912834

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4,4,4-trifluorobutyl)urea?
The IUPAC name of 1-butyl-3-(4,4,4-trifluorobutyl)urea (CID 115663087) is 1-butyl-3-(4,4,4-trifluorobutyl)urea.
What is the SMILES notation for 1-butyl-3-(4,4,4-trifluorobutyl)urea?
The canonical SMILES for 1-butyl-3-(4,4,4-trifluorobutyl)urea is CCCCNC(=O)NCCCC(F)(F)F.
What is the InChIKey of 1-butyl-3-(4,4,4-trifluorobutyl)urea?
The InChIKey is KLFXSPLMFNKSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-2-3-6-13-8(15)14-7-4-5-9(10,11)12/h2-7H2,1H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-(4,4,4-trifluorobutyl)urea?
1-butyl-3-(4,4,4-trifluorobutyl)urea has a molecular weight of 226.24 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4,4,4-trifluorobutyl)urea is sourced from PubChem (CID 115663087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).