1-(2,2-difluoroethyl)-3-propan-2-ylurea

C6H12F2N2O — CID 87414397

IUPAC1-(2,2-difluoroethyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC(F)F
InChIInChI=1S/C6H12F2N2O/c1-4(2)10-6(11)9-3-5(7)8/h4-5H,3H2,1-2H3,(H2,9,10,11)
InChIKeyAMBMOMKDCWZXPT-UHFFFAOYSA-N
MW166.17 g/mol
LogP0.96
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-propan-2-ylurea

1-(2,2-difluoroethyl)-3-propan-2-ylurea (PubChem CID 87414397) has the molecular formula C6H12F2N2O and a molecular weight of 166.17 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-propan-2-ylurea
PubChem CID87414397
Molecular FormulaC6H12F2N2O
Molecular Weight166.17 g/mol
Exact Mass166.09
IUPAC Name1-(2,2-difluoroethyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC(F)F
InChIInChI=1S/C6H12F2N2O/c1-4(2)10-6(11)9-3-5(7)8/h4-5H,3H2,1-2H3,(H2,9,10,11)
InChIKeyAMBMOMKDCWZXPT-UHFFFAOYSA-N
XLogP0.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-(2,2-difluoroethylcarbamoylamino)propanoic acid
CID 115408123
2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
CID 115408104
(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid
CID 104966469
1-(2-ethylbutyl)-3-propan-2-ylurea
CID 84528098
1-propan-2-yl-3-(2,3,3-trimethylbutyl)urea
CID 115629659
ethane;1-ethyl-3-propan-2-ylurea
CID 156793066
2-(2,2-difluoroethylamino)-N-propan-2-ylpropanamide
CID 115406651
1-(2,2-difluoroethyl)-3-prop-2-ynylurea
CID 126992022
1-(2-aminoethyl)-3-propan-2-ylurea
CID 13030915
1-propan-2-yl-3-prop-2-ynylurea
CID 14344955
1-(2-ethylhexyl)-3-propan-2-ylurea
CID 78858171
(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 112737581

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-propan-2-ylurea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-propan-2-ylurea (CID 87414397) is 1-(2,2-difluoroethyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-propan-2-ylurea is CC(C)NC(=O)NCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-propan-2-ylurea?
The InChIKey is AMBMOMKDCWZXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2O/c1-4(2)10-6(11)9-3-5(7)8/h4-5H,3H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-(2,2-difluoroethyl)-3-propan-2-ylurea?
1-(2,2-difluoroethyl)-3-propan-2-ylurea has a molecular weight of 166.17 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-propan-2-ylurea is sourced from PubChem (CID 87414397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).