3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea

C10H18F2N2O3 — CID 129016955

IUPAC3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@H]1CCC(C(F)F)[C@@H](O)C1O
InChIInChI=1S/C10H18F2N2O3/c1-14(2)10(17)13-6-4-3-5(9(11)12)7(15)8(6)16/h5-9,15-16H,3-4H2,1-2H3,(H,13,17)/t5?,6-,7+,8?/m0/s1
InChIKeyJEWIMVCENGJONL-NUIXCIIXSA-N
MW252.26 g/mol
LogP0.02
Rot. Bonds2

About 3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea

3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea (PubChem CID 129016955) has the molecular formula C10H18F2N2O3 and a molecular weight of 252.26 g/mol. Its IUPAC name is 3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea
PubChem CID129016955
Molecular FormulaC10H18F2N2O3
Molecular Weight252.26 g/mol
Exact Mass252.13
IUPAC Name3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@H]1CCC(C(F)F)[C@@H](O)C1O
InChIInChI=1S/C10H18F2N2O3/c1-14(2)10(17)13-6-4-3-5(9(11)12)7(15)8(6)16/h5-9,15-16H,3-4H2,1-2H3,(H,13,17)/t5?,6-,7+,8?/m0/s1
InChIKeyJEWIMVCENGJONL-NUIXCIIXSA-N
XLogP0.02
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea (CID 129016955) is 3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea is CN(C)C(=O)N[C@H]1CCC(C(F)F)[C@@H](O)C1O.
What is the InChIKey of 3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea?
The InChIKey is JEWIMVCENGJONL-NUIXCIIXSA-N. The full InChI is InChI=1S/C10H18F2N2O3/c1-14(2)10(17)13-6-4-3-5(9(11)12)7(15)8(6)16/h5-9,15-16H,3-4H2,1-2H3,(H,13,17)/t5?,6-,7+,8?/m0/s1.
What are the key properties of 3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea?
3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea has a molecular weight of 252.26 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 129016955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).