1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea

C15H16F2N2O — CID 3719887

IUPAC1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea
SMILESC#CC1(NC(=O)Nc2ccc(F)cc2F)CCCCC1
InChIInChI=1S/C15H16F2N2O/c1-2-15(8-4-3-5-9-15)19-14(20)18-13-7-6-11(16)10-12(13)17/h1,6-7,10H,3-5,8-9H2,(H2,18,19,20)
InChIKeyWEGKUFDVJYMCGI-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.42
Rot. Bonds2

About 1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea

1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea (PubChem CID 3719887) has the molecular formula C15H16F2N2O and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea
PubChem CID3719887
Molecular FormulaC15H16F2N2O
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea
SMILESC#CC1(NC(=O)Nc2ccc(F)cc2F)CCCCC1
InChIInChI=1S/C15H16F2N2O/c1-2-15(8-4-3-5-9-15)19-14(20)18-13-7-6-11(16)10-12(13)17/h1,6-7,10H,3-5,8-9H2,(H2,18,19,20)
InChIKeyWEGKUFDVJYMCGI-UHFFFAOYSA-N
XLogP3.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
CID 61123214
1-(2,4-difluorophenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 61238526
1-(2,4-difluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683139
1-[(1-aminocyclohexyl)methyl]-3-(2,4-difluorophenyl)urea
CID 61298666
1-(1-ethynylcyclohexyl)-3-phenylurea
CID 2806516
1-(2,4-difluorophenyl)-3-(4-methylpiperidin-4-yl)urea
CID 114696666
1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea
CID 1444577
2-[1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclobutyl]acetic acid
CID 81165102
1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450080
1-(cyclopentylidenemethyl)-3-(2,4-difluorophenyl)urea
CID 108913742
1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659
1-(2,4-difluorophenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892630

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea (CID 3719887) is 1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea is C#CC1(NC(=O)Nc2ccc(F)cc2F)CCCCC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea?
The InChIKey is WEGKUFDVJYMCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O/c1-2-15(8-4-3-5-9-15)19-14(20)18-13-7-6-11(16)10-12(13)17/h1,6-7,10H,3-5,8-9H2,(H2,18,19,20).
What are the key properties of 1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea?
1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea has a molecular weight of 278.30 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea is sourced from PubChem (CID 3719887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).