1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea

C17H21F3N2O — CID 56676336

IUPAC1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea
SMILESCC1C(NC(=O)Nc2ccc(F)c(F)c2F)CC2CC1C2(C)C
InChIInChI=1S/C17H21F3N2O/c1-8-10-6-9(17(10,2)3)7-13(8)22-16(23)21-12-5-4-11(18)14(19)15(12)20/h4-5,8-10,13H,6-7H2,1-3H3,(H2,21,22,23)
InChIKeyBVLMUEUIQIASQJ-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.30
Rot. Bonds2

About 1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea

1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea (PubChem CID 56676336) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea.

Molecular Properties

Compound Name1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea
PubChem CID56676336
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea
SMILESCC1C(NC(=O)Nc2ccc(F)c(F)c2F)CC2CC1C2(C)C
InChIInChI=1S/C17H21F3N2O/c1-8-10-6-9(17(10,2)3)7-13(8)22-16(23)21-12-5-4-11(18)14(19)15(12)20/h4-5,8-10,13H,6-7H2,1-3H3,(H2,21,22,23)
InChIKeyBVLMUEUIQIASQJ-UHFFFAOYSA-N
XLogP4.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-Adamantyl)-3-(2,3,4-trifluorophenyl)urea
CID 3754047
N-(2-fluorophenyl)-N'-(1,2,3,4-tetrahydro-1-naphthalenyl)urea
CID 2812537
N-(adamantan-2-yl)-N'-(2-fluorophenyl)urea
CID 12715309
1-[(6,6-Dimethylnorpinan-2-yl)methyl]-3-(2,3,4-trifluorophenyl)urea
CID 56679661
1-(1-Adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea
CID 56682986
N-[1-(Adamantan-1-yl)methyl]-N'-(2-fluoro-phenyl)urea
CID 108870358
1-(1-Phenyl-cyclohexylmethyl)-3-o-tolyl-urea
CID 14977490
1-(2,5-Dimethyl-phenyl)-3-(1-phenyl-cyclohexylmethyl)-urea
CID 14977503
1-(4-Tert-butylphenyl)-3-cyclohexylurea
CID 22978785
1-(2-Isopropyl-phenyl)-3-(1-phenyl-cyclohexylmethyl)-urea
CID 14977491
1-(1-Phenyl-cyclohexylmethyl)-3-(2-trifluoromethyl-phenyl)-urea
CID 14977492
N-(4-fluorobenzyl)-N'-(4-isopropylphenyl)urea
CID 16189364

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea?
The IUPAC name of 1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea (CID 56676336) is 1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea.
What is the SMILES notation for 1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea?
The canonical SMILES for 1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea is CC1C(NC(=O)Nc2ccc(F)c(F)c2F)CC2CC1C2(C)C.
What is the InChIKey of 1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea?
The InChIKey is BVLMUEUIQIASQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O/c1-8-10-6-9(17(10,2)3)7-13(8)22-16(23)21-12-5-4-11(18)14(19)15(12)20/h4-5,8-10,13H,6-7H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea?
1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea has a molecular weight of 326.36 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trifluorophenyl)-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea is sourced from PubChem (CID 56676336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).