1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

C14H19F3N2O2 — CID 60595540

IUPAC1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESCc1ccccc1CNC(=O)NC(C)COCC(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-10-5-3-4-6-12(10)7-18-13(20)19-11(2)8-21-9-14(15,16)17/h3-6,11H,7-9H2,1-2H3,(H2,18,19,20)
InChIKeySLZWUVVUZYVCLG-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.76
Rot. Bonds6

About 1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (PubChem CID 60595540) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
PubChem CID60595540
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESCc1ccccc1CNC(=O)NC(C)COCC(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-10-5-3-4-6-12(10)7-18-13(20)19-11(2)8-21-9-14(15,16)17/h3-6,11H,7-9H2,1-2H3,(H2,18,19,20)
InChIKeySLZWUVVUZYVCLG-UHFFFAOYSA-N
XLogP2.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24612899
1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea
CID 78833745
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 94819665
2-[2-[(1-ethoxypropan-2-ylcarbamoylamino)methyl]phenyl]acetic acid
CID 81311152
1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 51096021
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
1-benzyl-3-[1-(2,6-dimethylphenoxy)propan-2-yl]urea
CID 3391401
N'-butan-2-yl-N-[(2-methylphenyl)methyl]oxamide
CID 17201961
(2R)-N-[(2-methylphenyl)methyl]-2-phenoxypropanamide
CID 41013253
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487
1-[(2-methylphenyl)methyl]-3-(1,2-oxazol-5-yl)urea
CID 108814230
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111360617

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (CID 60595540) is 1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is Cc1ccccc1CNC(=O)NC(C)COCC(F)(F)F.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The InChIKey is SLZWUVVUZYVCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-10-5-3-4-6-12(10)7-18-13(20)19-11(2)8-21-9-14(15,16)17/h3-6,11H,7-9H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea has a molecular weight of 304.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is sourced from PubChem (CID 60595540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).