1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea

C21H24F4N2O2 — CID 55770303

IUPAC1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
SMILESCc1ccc(C)c(C(C)NC(=O)Nc2cccc(COCC(F)(F)C(F)F)c2)c1
InChIInChI=1S/C21H24F4N2O2/c1-13-7-8-14(2)18(9-13)15(3)26-20(28)27-17-6-4-5-16(10-17)11-29-12-21(24,25)19(22)23/h4-10,15,19H,11-12H2,1-3H3,(H2,26,27,28)
InChIKeyLNQNOSPKCHQAGM-UHFFFAOYSA-N
MW412.43 g/mol
LogP5.60
Rot. Bonds8

About 1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea

1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea (PubChem CID 55770303) has the molecular formula C21H24F4N2O2 and a molecular weight of 412.43 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
PubChem CID55770303
Molecular FormulaC21H24F4N2O2
Molecular Weight412.43 g/mol
Exact Mass412.18
IUPAC Name1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
SMILESCc1ccc(C)c(C(C)NC(=O)Nc2cccc(COCC(F)(F)C(F)F)c2)c1
InChIInChI=1S/C21H24F4N2O2/c1-13-7-8-14(2)18(9-13)15(3)26-20(28)27-17-6-4-5-16(10-17)11-29-12-21(24,25)19(22)23/h4-10,15,19H,11-12H2,1-3H3,(H2,26,27,28)
InChIKeyLNQNOSPKCHQAGM-UHFFFAOYSA-N
XLogP5.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-1-phenylethyl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
CID 87003591
1-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
CID 86904726
2-(2-bromophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]acetamide
CID 86890323
3-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 86877132
1-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-(3-methylphenyl)urea
CID 27474756
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 51391487
N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 96531145
2,6-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-4-carboxamide
CID 51118828
N-[1-(2,5-dimethylphenyl)ethyl]-3-(methoxymethyl)aniline
CID 43672059
4-(hydroxymethyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]piperidine-1-carboxamide
CID 51118830
1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
CID 86960333
(2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120925437

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea?
The IUPAC name of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea (CID 55770303) is 1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea?
The canonical SMILES for 1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea is Cc1ccc(C)c(C(C)NC(=O)Nc2cccc(COCC(F)(F)C(F)F)c2)c1.
What is the InChIKey of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea?
The InChIKey is LNQNOSPKCHQAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2O2/c1-13-7-8-14(2)18(9-13)15(3)26-20(28)27-17-6-4-5-16(10-17)11-29-12-21(24,25)19(22)23/h4-10,15,19H,11-12H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea?
1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea has a molecular weight of 412.43 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea is sourced from PubChem (CID 55770303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).