1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

C15H11ClF4N2O — CID 3793083

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1c(F)cccc1Cl)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11ClF4N2O/c16-12-5-2-6-13(17)11(12)8-21-14(23)22-10-4-1-3-9(7-10)15(18,19)20/h1-7H,8H2,(H2,21,22,23)
InChIKeyJMWRQWWGVAUBRI-UHFFFAOYSA-N
MW346.71 g/mol
LogP4.82
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 3793083) has the molecular formula C15H11ClF4N2O and a molecular weight of 346.71 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID3793083
Molecular FormulaC15H11ClF4N2O
Molecular Weight346.71 g/mol
Exact Mass346.05
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1c(F)cccc1Cl)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11ClF4N2O/c16-12-5-2-6-13(17)11(12)8-21-14(23)22-10-4-1-3-9(7-10)15(18,19)20/h1-7H,8H2,(H2,21,22,23)
InChIKeyJMWRQWWGVAUBRI-UHFFFAOYSA-N
XLogP4.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.71
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 19293560
2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264584
1-[3-(2-aminoethyl)phenyl]-3-[(2,6-dichlorophenyl)methyl]urea
CID 66941489
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
1-[2-(2-fluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112970275
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61316502
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 115456909
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19649602

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 3793083) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCc1c(F)cccc1Cl)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JMWRQWWGVAUBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N2O/c16-12-5-2-6-13(17)11(12)8-21-14(23)22-10-4-1-3-9(7-10)15(18,19)20/h1-7H,8H2,(H2,21,22,23).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 346.71 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3793083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).