3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea

C14H18ClF3N2O — CID 4582767

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
SMILESCCCCCN(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H18ClF3N2O/c1-3-4-5-8-20(2)13(21)19-10-6-7-12(15)11(9-10)14(16,17)18/h6-7,9H,3-5,8H2,1-2H3,(H,19,21)
InChIKeyNWODSZZZLSRMLV-UHFFFAOYSA-N
MW322.76 g/mol
LogP5.01
Rot. Bonds5

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea (PubChem CID 4582767) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
PubChem CID4582767
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
SMILESCCCCCN(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H18ClF3N2O/c1-3-4-5-8-20(2)13(21)19-10-6-7-12(15)11(9-10)14(16,17)18/h6-7,9H,3-5,8H2,1-2H3,(H,19,21)
InChIKeyNWODSZZZLSRMLV-UHFFFAOYSA-N
XLogP5.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.76
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-1-methylurea
CID 122543000
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]hexanamide
CID 60852209
2-[acetyl(butyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 113158787
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propyl]oxamide
CID 108515808
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pentylamino)propanamide
CID 109032309
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
N-(3-butoxypropyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108506520
3-(4-iodophenyl)-1-methyl-1-pentylurea
CID 3866237
3-[acetyl(propyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 113115089
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea (CID 4582767) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea is CCCCCN(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea?
The InChIKey is NWODSZZZLSRMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O/c1-3-4-5-8-20(2)13(21)19-10-6-7-12(15)11(9-10)14(16,17)18/h6-7,9H,3-5,8H2,1-2H3,(H,19,21).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea has a molecular weight of 322.76 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea is sourced from PubChem (CID 4582767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).