3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea

C14H18F5N3O — CID 99702013

IUPAC3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea
SMILESCN(C)CCN(C)C(=O)N[C@@H](c1cccc(F)c1F)C(F)(F)F
InChIInChI=1S/C14H18F5N3O/c1-21(2)7-8-22(3)13(23)20-12(14(17,18)19)9-5-4-6-10(15)11(9)16/h4-6,12H,7-8H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyXZIIWDPRQDSMFB-LBPRGKRZSA-N
MW339.31 g/mol
LogP2.77
Rot. Bonds5

About 3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea

3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea (PubChem CID 99702013) has the molecular formula C14H18F5N3O and a molecular weight of 339.31 g/mol. Its IUPAC name is 3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea
PubChem CID99702013
Molecular FormulaC14H18F5N3O
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Name3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea
SMILESCN(C)CCN(C)C(=O)N[C@@H](c1cccc(F)c1F)C(F)(F)F
InChIInChI=1S/C14H18F5N3O/c1-21(2)7-8-22(3)13(23)20-12(14(17,18)19)9-5-4-6-10(15)11(9)16/h4-6,12H,7-8H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyXZIIWDPRQDSMFB-LBPRGKRZSA-N
XLogP2.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea with MolForge

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Related Compounds

N-[1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]cyclopropanecarboxamide
CID 119033895
N-[1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]propan-1-amine
CID 66205176
(2R)-N-[(1R)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 99701904
methyl 2-(2,3-difluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate
CID 63667585
2-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N,N-dimethylacetamide
CID 75518644
(2R)-2-(2-chlorophenyl)-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]acetic acid
CID 107316066
N-[3-(dimethylamino)propyl]-2,3-difluoro-N-methylbenzamide
CID 63694509
3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 86784726
3-[[1-(2-fluorophenyl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid
CID 122003284
(2S)-2-(2,3-difluorophenyl)-2-(dimethylamino)acetic acid
CID 174754003
1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 114059454
2-[acetyl(propyl)amino]-2-(2,3-difluorophenyl)acetic acid
CID 63704797

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The IUPAC name of 3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea (CID 99702013) is 3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea.
What is the SMILES notation for 3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The canonical SMILES for 3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea is CN(C)CCN(C)C(=O)N[C@@H](c1cccc(F)c1F)C(F)(F)F.
What is the InChIKey of 3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The InChIKey is XZIIWDPRQDSMFB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18F5N3O/c1-21(2)7-8-22(3)13(23)20-12(14(17,18)19)9-5-4-6-10(15)11(9)16/h4-6,12H,7-8H2,1-3H3,(H,20,23)/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea?
3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea has a molecular weight of 339.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-1-[2-(dimethylamino)ethyl]-1-methylurea is sourced from PubChem (CID 99702013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).