1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C13H16F3N3O2 — CID 115565176

IUPAC1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESNC1CC(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)21-11-3-1-10(2-4-11)19-12(20)18-7-8-5-9(17)6-8/h1-4,8-9H,5-7,17H2,(H2,18,19,20)
InChIKeyTUDCMRMPBMRUEF-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.44
Rot. Bonds4

About 1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 115565176) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID115565176
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESNC1CC(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)21-11-3-1-10(2-4-11)19-12(20)18-7-8-5-9(17)6-8/h1-4,8-9H,5-7,17H2,(H2,18,19,20)
InChIKeyTUDCMRMPBMRUEF-UHFFFAOYSA-N
XLogP2.44
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
2-(cyclopropylmethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60842957
1-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 98324504
1-[(4-aminocyclohexyl)methyl]-3-(4-fluorophenyl)urea
CID 106125333
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
1-(cyclopropylmethyl)-3-[4-(difluoromethoxy)phenyl]urea
CID 47196832
1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565179
1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565113
1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea
CID 115976976
1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115629281
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 115565176) is 1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is NC1CC(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is TUDCMRMPBMRUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)21-11-3-1-10(2-4-11)19-12(20)18-7-8-5-9(17)6-8/h1-4,8-9H,5-7,17H2,(H2,18,19,20).
What are the key properties of 1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 303.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 115565176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).