1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea

C13H23FN2O — CID 124541692

IUPAC1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)NCCF)C2
InChIInChI=1S/C13H23FN2O/c1-12(2)9-4-5-13(12,3)10(8-9)16-11(17)15-7-6-14/h9-10H,4-8H2,1-3H3,(H2,15,16,17)/t9-,10-,13-/m0/s1
InChIKeyISFKAZYEVVMDJM-KWBADKCTSA-N
MW242.34 g/mol
LogP2.47
Rot. Bonds3

About 1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea

1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea (PubChem CID 124541692) has the molecular formula C13H23FN2O and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
PubChem CID124541692
Molecular FormulaC13H23FN2O
Molecular Weight242.34 g/mol
Exact Mass242.18
IUPAC Name1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)NCCF)C2
InChIInChI=1S/C13H23FN2O/c1-12(2)9-4-5-13(12,3)10(8-9)16-11(17)15-7-6-14/h9-10H,4-8H2,1-3H3,(H2,15,16,17)/t9-,10-,13-/m0/s1
InChIKeyISFKAZYEVVMDJM-KWBADKCTSA-N
XLogP2.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea with MolForge

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Related Compounds

2-bromo-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 102074730
1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 124858894
2-amino-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide;hydrochloride
CID 119264698
3-(propan-2-ylamino)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 60853984
2,2-dimethyl-N-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]propanamide
CID 134018229
dimethyl-[3-oxo-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propyl]azanium
CID 23350702
dimethyl-[3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propyl]azanium
CID 7376088
N-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]cyclopentanecarboxamide
CID 47029745
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 98792505
ethyl N-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]carbamate
CID 99952297
1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 98311818
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoic acid
CID 906419

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The IUPAC name of 1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea (CID 124541692) is 1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea.
What is the SMILES notation for 1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The canonical SMILES for 1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea is CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)NCCF)C2.
What is the InChIKey of 1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The InChIKey is ISFKAZYEVVMDJM-KWBADKCTSA-N. The full InChI is InChI=1S/C13H23FN2O/c1-12(2)9-4-5-13(12,3)10(8-9)16-11(17)15-7-6-14/h9-10H,4-8H2,1-3H3,(H2,15,16,17)/t9-,10-,13-/m0/s1.
What are the key properties of 1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea has a molecular weight of 242.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea is sourced from PubChem (CID 124541692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).