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

C13H16ClF3N2O — CID 47325404

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N2O/c1-8(2)5-6-18-12(20)19-11-4-3-9(14)7-10(11)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H2,18,19,20)
InChIKeyJGDXZFFRQWANDD-UHFFFAOYSA-N
MW308.73 g/mol
LogP4.53
Rot. Bonds4

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea (PubChem CID 47325404) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
PubChem CID47325404
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N2O/c1-8(2)5-6-18-12(20)19-11-4-3-9(14)7-10(11)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H2,18,19,20)
InChIKeyJGDXZFFRQWANDD-UHFFFAOYSA-N
XLogP4.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide
CID 109012899
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-(dimethylsulfamoyl)ethyl]urea
CID 118765522
3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide
CID 49279774
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79195644
1-[2-(2-chlorophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108900378
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 2427329
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311831

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea (CID 47325404) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea is CC(C)CCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea?
The InChIKey is JGDXZFFRQWANDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O/c1-8(2)5-6-18-12(20)19-11-4-3-9(14)7-10(11)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea has a molecular weight of 308.73 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 47325404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).