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

C11H11ClF4N2O — CID 25119147

IUPAC1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea
SMILESO=C(NCCF)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H11ClF4N2O/c12-9-7(6-18-10(19)17-5-4-13)2-1-3-8(9)11(14,15)16/h1-3H,4-6H2,(H2,17,18,19)
InChIKeyYJIOKYUTXAKPSR-UHFFFAOYSA-N
MW298.67 g/mol
LogP3.13
Rot. Bonds4

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

1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea (PubChem CID 25119147) has the molecular formula C11H11ClF4N2O and a molecular weight of 298.67 g/mol. Its IUPAC name is 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea.

Molecular Properties

Compound Name1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea
PubChem CID25119147
Molecular FormulaC11H11ClF4N2O
Molecular Weight298.67 g/mol
Exact Mass298.05
IUPAC Name1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea
SMILESO=C(NCCF)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H11ClF4N2O/c12-9-7(6-18-10(19)17-5-4-13)2-1-3-8(9)11(14,15)16/h1-3H,4-6H2,(H2,17,18,19)
InChIKeyYJIOKYUTXAKPSR-UHFFFAOYSA-N
XLogP3.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.67
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride
CID 154905922
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 83295681
1-[(3-chloro-2-methoxyphenyl)methyl]-3-(2-fluoroethyl)urea
CID 59778682
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide
CID 162536141
2-chloro-N-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]acetamide
CID 62880642
1-(2-chlorophenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 51046194
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide
CID 146522846
2-chloro-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 57455734
2-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 162625143
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-fluoroethyl)urea
CID 122565152
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 67460789
(4R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 68600659

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea?
The IUPAC name of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea (CID 25119147) is 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea.
What is the SMILES notation for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea?
The canonical SMILES for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea is O=C(NCCF)NCc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea?
The InChIKey is YJIOKYUTXAKPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF4N2O/c12-9-7(6-18-10(19)17-5-4-13)2-1-3-8(9)11(14,15)16/h1-3H,4-6H2,(H2,17,18,19).
What are the key properties of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea?
1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea has a molecular weight of 298.67 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea is sourced from PubChem (CID 25119147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).