1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea

C16H22BrF3N2O — CID 167117037

IUPAC1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea
SMILESCCC(CCC(F)(F)F)NC(=O)N(CC)Cc1cccc(Br)c1
InChIInChI=1S/C16H22BrF3N2O/c1-3-14(8-9-16(18,19)20)21-15(23)22(4-2)11-12-6-5-7-13(17)10-12/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,21,23)
InChIKeyKUJHDQVSBUSLHZ-UHFFFAOYSA-N
MW395.26 g/mol
LogP5.10
Rot. Bonds7

About 1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea

1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea (PubChem CID 167117037) has the molecular formula C16H22BrF3N2O and a molecular weight of 395.26 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea
PubChem CID167117037
Molecular FormulaC16H22BrF3N2O
Molecular Weight395.26 g/mol
Exact Mass394.09
IUPAC Name1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea
SMILESCCC(CCC(F)(F)F)NC(=O)N(CC)Cc1cccc(Br)c1
InChIInChI=1S/C16H22BrF3N2O/c1-3-14(8-9-16(18,19)20)21-15(23)22(4-2)11-12-6-5-7-13(17)10-12/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,21,23)
InChIKeyKUJHDQVSBUSLHZ-UHFFFAOYSA-N
XLogP5.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.26
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea (CID 167117037) is 1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea is CCC(CCC(F)(F)F)NC(=O)N(CC)Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea?
The InChIKey is KUJHDQVSBUSLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF3N2O/c1-3-14(8-9-16(18,19)20)21-15(23)22(4-2)11-12-6-5-7-13(17)10-12/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,21,23).
What are the key properties of 1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea?
1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea has a molecular weight of 395.26 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea is sourced from PubChem (CID 167117037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).