3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea

C14H19F3N2O — CID 154339066

IUPAC3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
SMILESCCCCc1ccc(NC(=O)N(C)C)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O/c1-4-5-6-10-7-8-11(18-13(20)19(2)3)9-12(10)14(15,16)17/h7-9H,4-6H2,1-3H3,(H,18,20)
InChIKeyIAXOBHWIKOUSME-UHFFFAOYSA-N
MW288.31 g/mol
LogP4.14
Rot. Bonds4

About 3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea

3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea (PubChem CID 154339066) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
PubChem CID154339066
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
SMILESCCCCc1ccc(NC(=O)N(C)C)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O/c1-4-5-6-10-7-8-11(18-13(20)19(2)3)9-12(10)14(15,16)17/h7-9H,4-6H2,1-3H3,(H,18,20)
InChIKeyIAXOBHWIKOUSME-UHFFFAOYSA-N
XLogP4.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid
CID 139931890
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
CID 4582767
1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea
CID 70516610
N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 174762130
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide
CID 65485514
3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
CID 13376001
3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79154112
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]butanamide
CID 166236941
4-dodecyl-3-(trifluoromethyl)benzenesulfonate
CID 58734778
2-[acetyl(butyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 113158787
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CID 65483564

Frequently Asked Questions

What is the IUPAC name of 3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea (CID 154339066) is 3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea is CCCCc1ccc(NC(=O)N(C)C)cc1C(F)(F)F.
What is the InChIKey of 3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea?
The InChIKey is IAXOBHWIKOUSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-4-5-6-10-7-8-11(18-13(20)19(2)3)9-12(10)14(15,16)17/h7-9H,4-6H2,1-3H3,(H,18,20).
What are the key properties of 3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea?
3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea has a molecular weight of 288.31 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 154339066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).