1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea

C20H23F3N2O — CID 27255794

IUPAC1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCCCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H23F3N2O/c1-2-3-4-5-7-15-10-12-17(13-11-15)24-19(26)25-18-9-6-8-16(14-18)20(21,22)23/h6,8-14H,2-5,7H2,1H3,(H2,24,25,26)
InChIKeyHBYSDKIAZRGOHY-UHFFFAOYSA-N
MW364.41 g/mol
LogP6.47
Rot. Bonds7

About 1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 27255794) has the molecular formula C20H23F3N2O and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID27255794
Molecular FormulaC20H23F3N2O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCCCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H23F3N2O/c1-2-3-4-5-7-15-10-12-17(13-11-15)24-19(26)25-18-9-6-8-16(14-18)20(21,22)23/h6,8-14H,2-5,7H2,1H3,(H2,24,25,26)
InChIKeyHBYSDKIAZRGOHY-UHFFFAOYSA-N
XLogP6.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501318
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
2-oxo-N-[3-(trifluoromethyl)phenyl]nonanamide
CID 91423185
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
CID 102145754
4-(decanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46500977
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
2-(heptylamino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54814618
4-(5-pentyl-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5109793
1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19653312
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-(4-heptylphenyl)-3-propylurea
CID 142021842

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 27255794) is 1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea is CCCCCCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HBYSDKIAZRGOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O/c1-2-3-4-5-7-15-10-12-17(13-11-15)24-19(26)25-18-9-6-8-16(14-18)20(21,22)23/h6,8-14H,2-5,7H2,1H3,(H2,24,25,26).
What are the key properties of 1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 364.41 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 27255794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).