1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea

C18H21F3N2O2 — CID 70694280

IUPAC1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21F3N2O2/c19-18(20,21)25-15-3-1-2-14(7-15)22-16(24)23-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2,(H2,22,23,24)
InChIKeyDCNFHFUYIZSKEP-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.68
Rot. Bonds3

About 1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea

1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 70694280) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID70694280
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21F3N2O2/c19-18(20,21)25-15-3-1-2-14(7-15)22-16(24)23-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2,(H2,22,23,24)
InChIKeyDCNFHFUYIZSKEP-UHFFFAOYSA-N
XLogP4.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Adamantan-1-yl-3-(3-hydroxy-phenyl)-urea
CID 22932424
1-Adamantan-1-yl-3-[4-fluoro-3-(3-morpholin-4-yl-propoxy)-phenyl]-urea
CID 25014954
1-Adamantyl-3-(3-(3-morpholinopropoxy)phenyl)urea
CID 25014955
1-(1-Adamantyl)-3-(3-phenoxyphenyl)urea
CID 59168676
1-(1-Adamantyl)-3-(4-methoxyphenyl)urea
CID 3545369
1-Adamantan-1-yl-3-(3-methoxy-phenyl)-urea
CID 44582391
1-(1-Adamantyl)-3-(4-phenoxyphenyl)urea
CID 2956683
N-1-adamantyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 2956027
N-(4-ethylphenyl)-N'-(3-methoxyphenyl)urea
CID 6469717
1-[3-[[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
CID 11385474
1-Adamantan-1-yl-3-{3-[2-(2-ethoxyethoxy)ethoxy]phenyl}urea
CID 23631822
Acetic acid 3-(3-adamantan-1-yl-ureido)-phenyl ester
CID 44582417

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea (CID 70694280) is 1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea is O=C(Nc1cccc(OC(F)(F)F)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is DCNFHFUYIZSKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c19-18(20,21)25-15-3-1-2-14(7-15)22-16(24)23-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2,(H2,22,23,24).
What are the key properties of 1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea?
1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 354.37 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 70694280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).