1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea

C16H11ClF4N2O3 — CID 170288112

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea
SMILESCC1(F)Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2O1
InChIInChI=1S/C16H11ClF4N2O3/c1-15(18)25-12-4-2-3-11(13(12)26-15)23-14(24)22-8-5-6-10(17)9(7-8)16(19,20)21/h2-7H,1H3,(H2,22,23,24)
InChIKeyGUPWOSXGWOTXSU-UHFFFAOYSA-N
MW390.72 g/mol
LogP5.42
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea (PubChem CID 170288112) has the molecular formula C16H11ClF4N2O3 and a molecular weight of 390.72 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea
PubChem CID170288112
Molecular FormulaC16H11ClF4N2O3
Molecular Weight390.72 g/mol
Exact Mass390.04
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea
SMILESCC1(F)Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2O1
InChIInChI=1S/C16H11ClF4N2O3/c1-15(18)25-12-4-2-3-11(13(12)26-15)23-14(24)22-8-5-6-10(17)9(7-8)16(19,20)21/h2-7H,1H3,(H2,22,23,24)
InChIKeyGUPWOSXGWOTXSU-UHFFFAOYSA-N
XLogP5.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.72
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid
CID 175029285
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
CID 72709540
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158
1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 151516113

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea (CID 170288112) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea is CC1(F)Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2O1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea?
The InChIKey is GUPWOSXGWOTXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N2O3/c1-15(18)25-12-4-2-3-11(13(12)26-15)23-14(24)22-8-5-6-10(17)9(7-8)16(19,20)21/h2-7H,1H3,(H2,22,23,24).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea has a molecular weight of 390.72 g/mol, XLogP of 5.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea is sourced from PubChem (CID 170288112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).