1-(2,5-difluorophenyl)-3-pentan-3-ylurea

C12H16F2N2O — CID 47132779

IUPAC1-(2,5-difluorophenyl)-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C12H16F2N2O/c1-3-9(4-2)15-12(17)16-11-7-8(13)5-6-10(11)14/h5-7,9H,3-4H2,1-2H3,(H2,15,16,17)
InChIKeyKRHCJVPXKJPPBU-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.27
Rot. Bonds4

About 1-(2,5-difluorophenyl)-3-pentan-3-ylurea

1-(2,5-difluorophenyl)-3-pentan-3-ylurea (PubChem CID 47132779) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-pentan-3-ylurea
PubChem CID47132779
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-(2,5-difluorophenyl)-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C12H16F2N2O/c1-3-9(4-2)15-12(17)16-11-7-8(13)5-6-10(11)14/h5-7,9H,3-4H2,1-2H3,(H2,15,16,17)
InChIKeyKRHCJVPXKJPPBU-UHFFFAOYSA-N
XLogP3.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4-difluorophenyl)-3-pentan-3-ylurea
CID 6469007
2-(2,5-difluoroanilino)-N-pentan-3-ylpropanamide
CID 43113769
1-(2-bromo-5-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 75379402
1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
CID 47132828
1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452639
(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61182472
1-(2,5-difluorophenyl)-3-(2-ethylphenyl)urea
CID 6465020
1-[2-fluoro-5-(furan-2-yl)phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 111475557
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
1-(1-aminobutan-2-yl)-3-(2-fluorophenyl)urea
CID 63767489
1-(2,3-difluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110908511
1-(4-bromo-2-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110890470

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-pentan-3-ylurea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-pentan-3-ylurea (CID 47132779) is 1-(2,5-difluorophenyl)-3-pentan-3-ylurea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-pentan-3-ylurea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-pentan-3-ylurea is CCC(CC)NC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-pentan-3-ylurea?
The InChIKey is KRHCJVPXKJPPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-3-9(4-2)15-12(17)16-11-7-8(13)5-6-10(11)14/h5-7,9H,3-4H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2,5-difluorophenyl)-3-pentan-3-ylurea?
1-(2,5-difluorophenyl)-3-pentan-3-ylurea has a molecular weight of 242.27 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-pentan-3-ylurea is sourced from PubChem (CID 47132779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).