1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea

C13H18F3N3O2 — CID 115565179

IUPAC1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(CCN)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O2/c1-9(6-7-17)8-18-12(20)19-10-2-4-11(5-3-10)21-13(14,15)16/h2-5,9H,6-8,17H2,1H3,(H2,18,19,20)
InChIKeyIXPNNCZBAKLSOX-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.69
Rot. Bonds6

About 1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 115565179) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID115565179
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(CCN)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O2/c1-9(6-7-17)8-18-12(20)19-10-2-4-11(5-3-10)21-13(14,15)16/h2-5,9H,6-8,17H2,1H3,(H2,18,19,20)
InChIKeyIXPNNCZBAKLSOX-UHFFFAOYSA-N
XLogP2.69
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565113
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
4-amino-2-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 80542337
1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564852
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
1-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 6975841
1-(3-methyl-2-morpholin-4-ylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 86986663
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 110027288
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
1-(3-amino-2-methylpropyl)-3-(4-fluorophenyl)urea
CID 62665920

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 115565179) is 1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea is CC(CCN)CNC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is IXPNNCZBAKLSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-9(6-7-17)8-18-12(20)19-10-2-4-11(5-3-10)21-13(14,15)16/h2-5,9H,6-8,17H2,1H3,(H2,18,19,20).
What are the key properties of 1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 305.30 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 115565179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).