1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea

C18H23F3N2O2 — CID 139210751

IUPAC1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea
SMILESCC1(C)C2CCC1(C)C(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C18H23F3N2O2/c1-16(2)11-8-9-17(16,3)14(10-11)23-15(24)22-12-4-6-13(7-5-12)25-18(19,20)21/h4-7,11,14H,8-10H2,1-3H3,(H2,22,23,24)
InChIKeyKTNASECLHDFQFH-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.92
Rot. Bonds3

About 1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea

1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea (PubChem CID 139210751) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea
PubChem CID139210751
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea
SMILESCC1(C)C2CCC1(C)C(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C18H23F3N2O2/c1-16(2)11-8-9-17(16,3)14(10-11)23-15(24)22-12-4-6-13(7-5-12)25-18(19,20)21/h4-7,11,14H,8-10H2,1-3H3,(H2,22,23,24)
InChIKeyKTNASECLHDFQFH-UHFFFAOYSA-N
XLogP4.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 100845970
[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]phenyl]urea
CID 63022469
1-[4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
CID 118409098
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 142295352
1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 124858894
1,7,7-trimethyl-N-[4-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171577098
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
CID 11728352
1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane
CID 145475089
2-bromo-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 102074730
4-iodo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 60629735

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea (CID 139210751) is 1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea is CC1(C)C2CCC1(C)C(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea?
The InChIKey is KTNASECLHDFQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-16(2)11-8-9-17(16,3)14(10-11)23-15(24)22-12-4-6-13(7-5-12)25-18(19,20)21/h4-7,11,14H,8-10H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea?
1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea has a molecular weight of 356.39 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea is sourced from PubChem (CID 139210751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).