1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C19H18ClF3N2O2 — CID 70851059

IUPAC1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C19H18ClF3N2O2/c1-11(26)12-5-4-6-13(9-12)18(2,3)25-17(27)24-14-7-8-16(20)15(10-14)19(21,22)23/h4-10H,1-3H3,(H2,24,25,27)
InChIKeyKNXFXTKCRCTBKY-UHFFFAOYSA-N
MW398.81 g/mol
LogP5.62
Rot. Bonds4

About 1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 70851059) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is 1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID70851059
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C19H18ClF3N2O2/c1-11(26)12-5-4-6-13(9-12)18(2,3)25-17(27)24-14-7-8-16(20)15(10-14)19(21,22)23/h4-10H,1-3H3,(H2,24,25,27)
InChIKeyKNXFXTKCRCTBKY-UHFFFAOYSA-N
XLogP5.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.81
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 70851059) is 1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is KNXFXTKCRCTBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c1-11(26)12-5-4-6-13(9-12)18(2,3)25-17(27)24-14-7-8-16(20)15(10-14)19(21,22)23/h4-10H,1-3H3,(H2,24,25,27).
What are the key properties of 1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 398.81 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetylphenyl)propan-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70851059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).