1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea

C12H14ClF3N2O — CID 108896918

IUPAC1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c1-11(2,3)18-10(19)17-9-5-4-7(13)6-8(9)12(14,15)16/h4-6H,1-3H3,(H2,17,18,19)
InChIKeyULRLDKUVLBNXRL-UHFFFAOYSA-N
MW294.70 g/mol
LogP4.28
Rot. Bonds1

About 1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea

1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (PubChem CID 108896918) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
PubChem CID108896918
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c1-11(2,3)18-10(19)17-9-5-4-7(13)6-8(9)12(14,15)16/h4-6H,1-3H3,(H2,17,18,19)
InChIKeyULRLDKUVLBNXRL-UHFFFAOYSA-N
XLogP4.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 108894207
1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea
CID 78786317
1-N'-tert-butyl-1-N-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108979418
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)propan-2-yl]urea
CID 113216560
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287302
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103029050
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea
CID 108886509
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (CID 108896918) is 1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is CC(C)(C)NC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The InChIKey is ULRLDKUVLBNXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c1-11(2,3)18-10(19)17-9-5-4-7(13)6-8(9)12(14,15)16/h4-6H,1-3H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea has a molecular weight of 294.70 g/mol, XLogP of 4.28, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108896918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).