1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea

C12H15ClF3N3O — CID 108988234

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H15ClF3N3O/c1-19(2)6-5-17-11(20)18-10-7-8(12(14,15)16)3-4-9(10)13/h3-4,7H,5-6H2,1-2H3,(H2,17,18,20)
InChIKeyBTBQQPVHVNDQHJ-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.04
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 108988234) has the molecular formula C12H15ClF3N3O and a molecular weight of 309.72 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
PubChem CID108988234
Molecular FormulaC12H15ClF3N3O
Molecular Weight309.72 g/mol
Exact Mass309.09
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H15ClF3N3O/c1-19(2)6-5-17-11(20)18-10-7-8(12(14,15)16)3-4-9(10)13/h3-4,7H,5-6H2,1-2H3,(H2,17,18,20)
InChIKeyBTBQQPVHVNDQHJ-UHFFFAOYSA-N
XLogP3.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 17087741
3-[2-chloro-5-(trifluoromethyl)anilino]-N-[3-(dimethylamino)propyl]propanamide
CID 109016986
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,3-diphenylpropyl)urea
CID 17087721
1-[(2-chlorophenyl)methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087720
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 108990980
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
2-[butyl(methyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 109006150
1-(2,3-dichlorophenyl)-3-[2-(dimethylamino)ethyl]urea
CID 978037
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8711935
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
2-[2-chloro-5-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 28567503

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea (CID 108988234) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea is CN(C)CCNC(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea?
The InChIKey is BTBQQPVHVNDQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O/c1-19(2)6-5-17-11(20)18-10-7-8(12(14,15)16)3-4-9(10)13/h3-4,7H,5-6H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 309.72 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 108988234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).