1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea

C14H20F3N3O — CID 107844330

IUPAC1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESNCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3N3O/c15-14(16,17)11-6-5-7-12(10-11)20-13(21)19-9-4-2-1-3-8-18/h5-7,10H,1-4,8-9,18H2,(H2,19,20,21)
InChIKeyGLXSDKDWWMNMNY-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.35
Rot. Bonds7

About 1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 107844330) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID107844330
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESNCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3N3O/c15-14(16,17)11-6-5-7-12(10-11)20-13(21)19-9-4-2-1-3-8-18/h5-7,10H,1-4,8-9,18H2,(H2,19,20,21)
InChIKeyGLXSDKDWWMNMNY-UHFFFAOYSA-N
XLogP3.35
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 94261042
1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
CID 113466196
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 115456909
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
1-[2-(2-fluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112970275
1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61316502
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 107844330) is 1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea is NCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GLXSDKDWWMNMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c15-14(16,17)11-6-5-7-12(10-11)20-13(21)19-9-4-2-1-3-8-18/h5-7,10H,1-4,8-9,18H2,(H2,19,20,21).
What are the key properties of 1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 303.33 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 107844330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).