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

C12H16F3N3O — CID 108866020

IUPAC1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea
SMILESCCN(CC)c1ccc(NC(=O)NC(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3O/c1-3-18(4-2)10-7-5-9(6-8-10)16-11(19)17-12(13,14)15/h5-8H,3-4H2,1-2H3,(H2,16,17,19)
InChIKeyURBUDCKJZQHNOA-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.17
Rot. Bonds4

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

1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea (PubChem CID 108866020) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea
PubChem CID108866020
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea
SMILESCCN(CC)c1ccc(NC(=O)NC(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3O/c1-3-18(4-2)10-7-5-9(6-8-10)16-11(19)17-12(13,14)15/h5-8H,3-4H2,1-2H3,(H2,16,17,19)
InChIKeyURBUDCKJZQHNOA-UHFFFAOYSA-N
XLogP3.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 23366297
1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)urea
CID 108866363
N-(4-tert-butylphenyl)-N'-[4-(diethylamino)phenyl]propanediamide
CID 108954726
2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate
CID 63180338
N-[4-(diethylamino)phenyl]-N'-(4-fluorophenyl)oxamide
CID 108512632
[4-(diethylamino)phenyl]urea;hydrochloride
CID 140506859
1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
CID 108991877
N-(4-acetamidophenyl)-N'-[4-(diethylamino)phenyl]propanediamide
CID 108956266
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
3-amino-N-[4-(diethylamino)phenyl]-2,2,3-trimethylbutanamide
CID 65265051
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
1-[4-(diethylamino)phenyl]-3-(2,5-difluorophenyl)urea
CID 3383505

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea (CID 108866020) is 1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea is CCN(CC)c1ccc(NC(=O)NC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea?
The InChIKey is URBUDCKJZQHNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-3-18(4-2)10-7-5-9(6-8-10)16-11(19)17-12(13,14)15/h5-8H,3-4H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea?
1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea has a molecular weight of 275.27 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea is sourced from PubChem (CID 108866020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).