1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea

C15H21F3N2O — CID 121446843

IUPAC1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea
SMILESCC(C)N(C(=O)N(C)Cc1cc(F)cc(F)c1F)C(C)C
InChIInChI=1S/C15H21F3N2O/c1-9(2)20(10(3)4)15(21)19(5)8-11-6-12(16)7-13(17)14(11)18/h6-7,9-10H,8H2,1-5H3
InChIKeyRESQIMKKDLPZLK-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.77
Rot. Bonds4

About 1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea

1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea (PubChem CID 121446843) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea
PubChem CID121446843
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea
SMILESCC(C)N(C(=O)N(C)Cc1cc(F)cc(F)c1F)C(C)C
InChIInChI=1S/C15H21F3N2O/c1-9(2)20(10(3)4)15(21)19(5)8-11-6-12(16)7-13(17)14(11)18/h6-7,9-10H,8H2,1-5H3
InChIKeyRESQIMKKDLPZLK-UHFFFAOYSA-N
XLogP3.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11840968
(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901492
1-Tert-butyl-3-(alpha-methylbenzyl)urea
CID 306576
(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenylpyrrolidine-1-carboxamide
CID 6102825
(2S)-4-(2,5-difluorophenyl)-N-(1-acetylpiperidin-4-yl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901491
1-Benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 790168
(S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44568231
N,2,2-trimethyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide
CID 121446847
N,2,2-Trimethyl-N-[(2,3,5-trifluorophenyl)methyl]propanamide
CID 121446878
1-Benzyl-1-methylurea
CID 15676016
N-Benzyl-N'-tert-butylurea
CID 306574
N-benzyl-N'-cyclohexyl-N-methylurea
CID 306664

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea?
The IUPAC name of 1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea (CID 121446843) is 1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea.
What is the SMILES notation for 1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea?
The canonical SMILES for 1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea is CC(C)N(C(=O)N(C)Cc1cc(F)cc(F)c1F)C(C)C.
What is the InChIKey of 1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea?
The InChIKey is RESQIMKKDLPZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-9(2)20(10(3)4)15(21)19(5)8-11-6-12(16)7-13(17)14(11)18/h6-7,9-10H,8H2,1-5H3.
What are the key properties of 1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea?
1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea has a molecular weight of 302.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea is sourced from PubChem (CID 121446843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).