3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea

C14H18ClF3N2O — CID 108990980

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H18ClF3N2O/c1-3-7-20(8-4-2)13(21)19-12-9-10(14(16,17)18)5-6-11(12)15/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,21)
InChIKeyGJDDGWNWIRVGJY-UHFFFAOYSA-N
MW322.76 g/mol
LogP5.01
Rot. Bonds5

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea

3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea (PubChem CID 108990980) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
PubChem CID108990980
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H18ClF3N2O/c1-3-7-20(8-4-2)13(21)19-12-9-10(14(16,17)18)5-6-11(12)15/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,21)
InChIKeyGJDDGWNWIRVGJY-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

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 127585442
1-butyl-3-(2,5-dichlorophenyl)-1-propylurea
CID 108886146
2-[butyl(methyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 109006150
3-[acetyl(butyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 113115861
3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea
CID 10816843
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 108988234
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 108989320
3-(2,4-dichlorophenyl)-1,1-dipropylurea
CID 3499106
(2S)-2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]hexanamide
CID 107143843
1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043789
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea (CID 108990980) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea is CCCN(CCC)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea?
The InChIKey is GJDDGWNWIRVGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O/c1-3-7-20(8-4-2)13(21)19-12-9-10(14(16,17)18)5-6-11(12)15/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,21).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea 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-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea is sourced from PubChem (CID 108990980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).