1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C12H16F3N3O2 — CID 115564848

IUPAC1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(CCN)NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3O2/c1-8(6-7-16)17-11(19)18-9-2-4-10(5-3-9)20-12(13,14)15/h2-5,8H,6-7,16H2,1H3,(H2,17,18,19)
InChIKeyNNHFYFCKXUXKLZ-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.44
Rot. Bonds5

About 1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 115564848) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID115564848
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(CCN)NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3O2/c1-8(6-7-16)17-11(19)18-9-2-4-10(5-3-9)20-12(13,14)15/h2-5,8H,6-7,16H2,1H3,(H2,17,18,19)
InChIKeyNNHFYFCKXUXKLZ-UHFFFAOYSA-N
XLogP2.44
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564852
1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565179
4-amino-2-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 80542337
(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-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7562583
4-(propan-2-ylcarbamoylamino)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 55852205
N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 90863717
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 3720733
1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 51944392

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 115564848) is 1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea is CC(CCN)NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is NNHFYFCKXUXKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-8(6-7-16)17-11(19)18-9-2-4-10(5-3-9)20-12(13,14)15/h2-5,8H,6-7,16H2,1H3,(H2,17,18,19).
What are the key properties of 1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 291.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 115564848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).