1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

C16H12ClF3N2O3 — CID 110372029

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCCO2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N2O3/c17-12-3-1-9(7-11(12)16(18,19)20)21-15(23)22-10-2-4-13-14(8-10)25-6-5-24-13/h1-4,7-8H,5-6H2,(H2,21,22,23)
InChIKeyCOOVPUUCKJZUFK-UHFFFAOYSA-N
MW372.73 g/mol
LogP4.77
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (PubChem CID 110372029) has the molecular formula C16H12ClF3N2O3 and a molecular weight of 372.73 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
PubChem CID110372029
Molecular FormulaC16H12ClF3N2O3
Molecular Weight372.73 g/mol
Exact Mass372.05
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCCO2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N2O3/c17-12-3-1-9(7-11(12)16(18,19)20)21-15(23)22-10-2-4-13-14(8-10)25-6-5-24-13/h1-4,7-8H,5-6H2,(H2,21,22,23)
InChIKeyCOOVPUUCKJZUFK-UHFFFAOYSA-N
XLogP4.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11510714
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetamide
CID 24534208
1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 19676638
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
CID 21368159
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 43008618
1-(5-bromofuran-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 108872890
2,6-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 777312
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (CID 110372029) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is O=C(Nc1ccc2c(c1)OCCO2)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The InChIKey is COOVPUUCKJZUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3/c17-12-3-1-9(7-11(12)16(18,19)20)21-15(23)22-10-2-4-13-14(8-10)25-6-5-24-13/h1-4,7-8H,5-6H2,(H2,21,22,23).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea has a molecular weight of 372.73 g/mol, XLogP of 4.77, 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-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 110372029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).