1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C16H14F4N2O — CID 108901125

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCc1cccc(F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F4N2O/c17-13-5-1-3-11(9-13)7-8-21-15(23)22-14-6-2-4-12(10-14)16(18,19)20/h1-6,9-10H,7-8H2,(H2,21,22,23)
InChIKeyQLGMVILRWKMHGP-UHFFFAOYSA-N
MW326.29 g/mol
LogP4.21
Rot. Bonds4

About 1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 108901125) has the molecular formula C16H14F4N2O and a molecular weight of 326.29 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID108901125
Molecular FormulaC16H14F4N2O
Molecular Weight326.29 g/mol
Exact Mass326.10
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCc1cccc(F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F4N2O/c17-13-5-1-3-11(9-13)7-8-21-15(23)22-14-6-2-4-12(10-14)16(18,19)20/h1-6,9-10H,7-8H2,(H2,21,22,23)
InChIKeyQLGMVILRWKMHGP-UHFFFAOYSA-N
XLogP4.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 54.21
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
1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3863786
N-[3-[2-(3-fluorophenyl)ethylcarbamoylamino]phenyl]acetamide
CID 51290594
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
N-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 9051893
4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
CID 108901120
1-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290602
3-(3-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109040733
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
CID 113466196
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 108901125) is 1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCCc1cccc(F)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QLGMVILRWKMHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N2O/c17-13-5-1-3-11(9-13)7-8-21-15(23)22-14-6-2-4-12(10-14)16(18,19)20/h1-6,9-10H,7-8H2,(H2,21,22,23).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 326.29 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108901125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).