ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen

C15H29FN2O — CID 153396054

IUPACethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen
SMILESCC.CC(C)c1cc(F)cc(C(C)C)c1NC(N)=O.[H][H].[H][H]
InChIInChI=1S/C13H19FN2O.C2H6.2H2/c1-7(2)10-5-9(14)6-11(8(3)4)12(10)16-13(15)17;1-2;;/h5-8H,1-4H3,(H3,15,16,17);1-2H3;2*1H
InChIKeyLQKGIJNFXPNJLQ-UHFFFAOYSA-N
MW272.41 g/mol
LogP5.08
Rot. Bonds3

About ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen

ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen (PubChem CID 153396054) has the molecular formula C15H29FN2O and a molecular weight of 272.41 g/mol. Its IUPAC name is ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen.

Molecular Properties

Compound Nameethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen
PubChem CID153396054
Molecular FormulaC15H29FN2O
Molecular Weight272.41 g/mol
Exact Mass272.23
IUPAC Nameethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen
SMILESCC.CC(C)c1cc(F)cc(C(C)C)c1NC(N)=O.[H][H].[H][H]
InChIInChI=1S/C13H19FN2O.C2H6.2H2/c1-7(2)10-5-9(14)6-11(8(3)4)12(10)16-13(15)17;1-2;;/h5-8H,1-4H3,(H3,15,16,17);1-2H3;2*1H
InChIKeyLQKGIJNFXPNJLQ-UHFFFAOYSA-N
XLogP5.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.41
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-2,6-di(propan-2-yl)-N-prop-1-en-2-ylaniline
CID 142522948
[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea
CID 153395932
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methoxypyridazin-3-yl)sulfonylurea
CID 137404026
[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea
CID 146318106
N-[2,6-di(propan-2-yl)phenyl]-3,5-difluorobenzamide
CID 8778728
(2-bromo-4,6-difluorophenyl)urea
CID 43347715
1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 160593418
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
CID 137404121
3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyridazine-4-carboxamide
CID 137404022
1-(amino-oxo-pyridin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 146450693
[2,4,6-tri(propan-2-yl)phenyl]thiourea
CID 169359447
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide
CID 175537110

Frequently Asked Questions

What is the IUPAC name of ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen?
The IUPAC name of ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen (CID 153396054) is ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen.
What is the SMILES notation for ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen?
The canonical SMILES for ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen is CC.CC(C)c1cc(F)cc(C(C)C)c1NC(N)=O.[H][H].[H][H].
What is the InChIKey of ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen?
The InChIKey is LQKGIJNFXPNJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O.C2H6.2H2/c1-7(2)10-5-9(14)6-11(8(3)4)12(10)16-13(15)17;1-2;;/h5-8H,1-4H3,(H3,15,16,17);1-2H3;2*1H.
What are the key properties of ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen?
ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen has a molecular weight of 272.41 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen is sourced from PubChem (CID 153396054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).