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

C13H18F3N3O2 — CID 115564852

IUPAC1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCC(CCN)NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O2/c1-2-9(7-8-17)18-12(20)19-10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9H,2,7-8,17H2,1H3,(H2,18,19,20)
InChIKeyXKWHWMJAKUXZTM-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.83
Rot. Bonds6

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

1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 115564852) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID115564852
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCC(CCN)NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O2/c1-2-9(7-8-17)18-12(20)19-10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9H,2,7-8,17H2,1H3,(H2,18,19,20)
InChIKeyXKWHWMJAKUXZTM-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565179
4-amino-2-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 80542337
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 110027288
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
1-(4-ethoxyphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111452541
(2S)-2-amino-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 61172450
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 3720733
(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7562583
2-(carbamoylamino)-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 3924237

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 115564852) is 1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea is CCC(CCN)NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is XKWHWMJAKUXZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-2-9(7-8-17)18-12(20)19-10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9H,2,7-8,17H2,1H3,(H2,18,19,20).
What are the key properties of 1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 305.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 115564852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).