1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea

C15H11F6N3O — CID 108897036

IUPAC1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESNc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F6N3O/c16-14(17,18)8-5-9(15(19,20)21)7-12(6-8)24-13(25)23-11-3-1-10(22)2-4-11/h1-7H,22H2,(H2,23,24,25)
InChIKeyVVJNSRGBQORTRI-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.95
Rot. Bonds2

About 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea

1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea (PubChem CID 108897036) has the molecular formula C15H11F6N3O and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
PubChem CID108897036
Molecular FormulaC15H11F6N3O
Molecular Weight363.26 g/mol
Exact Mass363.08
IUPAC Name1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESNc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F6N3O/c16-14(17,18)8-5-9(15(19,20)21)7-12(6-8)24-13(25)23-11-3-1-10(22)2-4-11/h1-7H,22H2,(H2,23,24,25)
InChIKeyVVJNSRGBQORTRI-UHFFFAOYSA-N
XLogP4.95
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 23154952
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154675698
1-[3,5-bis(trifluoromethyl)phenyl]-3-(1,2-oxazol-3-yl)urea
CID 108811972
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
CID 139246694
1-(4-aminophenyl)-3-(4-bromophenyl)urea
CID 43469017
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpyridine-2-carboxamide
CID 122180068
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea (CID 108897036) is 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea is Nc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The InChIKey is VVJNSRGBQORTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N3O/c16-14(17,18)8-5-9(15(19,20)21)7-12(6-8)24-13(25)23-11-3-1-10(22)2-4-11/h1-7H,22H2,(H2,23,24,25).
What are the key properties of 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea?
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea has a molecular weight of 363.26 g/mol, XLogP of 4.95, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108897036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).