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

C17H24BrF3N2O — CID 164536634

IUPAC1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea
SMILESCC[C@H](CCC(F)(F)F)NC(=O)N(CC)[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C17H24BrF3N2O/c1-4-15(9-10-17(19,20)21)22-16(24)23(5-2)12(3)13-7-6-8-14(18)11-13/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,22,24)/t12-,15-/m1/s1
InChIKeyLCYGYKDFXWVGHE-IUODEOHRSA-N
MW409.29 g/mol
LogP5.66
Rot. Bonds7

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

1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea (PubChem CID 164536634) has the molecular formula C17H24BrF3N2O and a molecular weight of 409.29 g/mol. Its IUPAC name is 1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea
PubChem CID164536634
Molecular FormulaC17H24BrF3N2O
Molecular Weight409.29 g/mol
Exact Mass408.10
IUPAC Name1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea
SMILESCC[C@H](CCC(F)(F)F)NC(=O)N(CC)[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C17H24BrF3N2O/c1-4-15(9-10-17(19,20)21)22-16(24)23(5-2)12(3)13-7-6-8-14(18)11-13/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,22,24)/t12-,15-/m1/s1
InChIKeyLCYGYKDFXWVGHE-IUODEOHRSA-N
XLogP5.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea with MolForge

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Related Compounds

1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea
CID 174220682
3-[(2S)-butan-2-yl]-1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 94797724
1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea
CID 174220523
1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
CID 164536601
1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
CID 164536441
1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-1-propyl-3-(6,6,6-trifluorohexan-3-yl)urea
CID 174220180
2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate
CID 65168603
N-[1-(3-bromophenyl)ethyl]hexan-3-amine
CID 63477251
(2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol
CID 104980716
(2R)-2-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-1-ol
CID 28723457
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 81376338
2-[1-(3-bromophenyl)ethylamino]-N,N-diethylpropanamide
CID 43426627

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea?
The IUPAC name of 1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea (CID 164536634) is 1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea?
The canonical SMILES for 1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea is CC[C@H](CCC(F)(F)F)NC(=O)N(CC)[C@H](C)c1cccc(Br)c1.
What is the InChIKey of 1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea?
The InChIKey is LCYGYKDFXWVGHE-IUODEOHRSA-N. The full InChI is InChI=1S/C17H24BrF3N2O/c1-4-15(9-10-17(19,20)21)22-16(24)23(5-2)12(3)13-7-6-8-14(18)11-13/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,22,24)/t12-,15-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea?
1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea has a molecular weight of 409.29 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea is sourced from PubChem (CID 164536634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).