1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea

C8H16F2N2O2 — CID 103734261

IUPAC1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea
SMILESCCCCNC(=O)NCC(O)C(F)F
InChIInChI=1S/C8H16F2N2O2/c1-2-3-4-11-8(14)12-5-6(13)7(9)10/h6-7,13H,2-5H2,1H3,(H2,11,12,14)
InChIKeyNLIDIMPCCUQXLG-UHFFFAOYSA-N
MW210.22 g/mol
LogP0.71
Rot. Bonds6

About 1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea

1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea (PubChem CID 103734261) has the molecular formula C8H16F2N2O2 and a molecular weight of 210.22 g/mol. Its IUPAC name is 1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound Name1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea
PubChem CID103734261
Molecular FormulaC8H16F2N2O2
Molecular Weight210.22 g/mol
Exact Mass210.12
IUPAC Name1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea
SMILESCCCCNC(=O)NCC(O)C(F)F
InChIInChI=1S/C8H16F2N2O2/c1-2-3-4-11-8(14)12-5-6(13)7(9)10/h6-7,13H,2-5H2,1H3,(H2,11,12,14)
InChIKeyNLIDIMPCCUQXLG-UHFFFAOYSA-N
XLogP0.71
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-3-(2-hydroxyethyl)urea
CID 251995
1-(2-Hydroxypropyl)-3-n-butylurea
CID 22381453
1-(2-Hydroxypropyl)-3-t-butylurea
CID 43393061
(3,3,3-Trifluoro-2-hydroxypropyl)urea
CID 90904681
1-(2,2-Difluoroethyl)-3-(4-hydroxypentyl)urea
CID 137387215
2,2,2-trifluoro-N-[2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 153517821
Urea, N,N'-bis(2-hydroxypropyl)-
CID 11229093
3-Cyclohexyl-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 75443357
1-Methyl-3-propan-2-yl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 75443358
2-[(3,3,3-Trifluoro-2-hydroxypropyl)amino]ethylurea
CID 83113964
1,1-Dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea
CID 83121670
3-cyclohexyl-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 97257519

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea?
The IUPAC name of 1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea (CID 103734261) is 1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea.
What is the SMILES notation for 1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea?
The canonical SMILES for 1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea is CCCCNC(=O)NCC(O)C(F)F.
What is the InChIKey of 1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea?
The InChIKey is NLIDIMPCCUQXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2O2/c1-2-3-4-11-8(14)12-5-6(13)7(9)10/h6-7,13H,2-5H2,1H3,(H2,11,12,14).
What are the key properties of 1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea?
1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea has a molecular weight of 210.22 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 103734261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).