1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea

C17H25F3N2O3 — CID 112825815

IUPAC1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea
SMILESCOc1ccc(NC(=O)NC(C)CCC(C)C)cc1OCC(F)(F)F
InChIInChI=1S/C17H25F3N2O3/c1-11(2)5-6-12(3)21-16(23)22-13-7-8-14(24-4)15(9-13)25-10-17(18,19)20/h7-9,11-12H,5-6,10H2,1-4H3,(H2,21,22,23)
InChIKeyUHAQRDXPDCXEMO-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.58
Rot. Bonds8

About 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea

1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea (PubChem CID 112825815) has the molecular formula C17H25F3N2O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea.

Molecular Properties

Compound Name1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea
PubChem CID112825815
Molecular FormulaC17H25F3N2O3
Molecular Weight362.39 g/mol
Exact Mass362.18
IUPAC Name1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea
SMILESCOc1ccc(NC(=O)NC(C)CCC(C)C)cc1OCC(F)(F)F
InChIInChI=1S/C17H25F3N2O3/c1-11(2)5-6-12(3)21-16(23)22-13-7-8-14(24-4)15(9-13)25-10-17(18,19)20/h7-9,11-12H,5-6,10H2,1-4H3,(H2,21,22,23)
InChIKeyUHAQRDXPDCXEMO-UHFFFAOYSA-N
XLogP4.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxy-3-methylphenyl)-3-(5-methylhexan-2-yl)urea
CID 60546005
1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825774
1-cycloheptyl-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825817
2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-2-methylpropanamide
CID 119286134
3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075590
(2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119717616
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea
CID 112826091
N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]piperidine-4-carboxamide
CID 119286140
3-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-phenylpropanamide
CID 119949715
1-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119717596
3-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]cyclohexane-1-carboxamide
CID 119717609

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea?
The IUPAC name of 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea (CID 112825815) is 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea.
What is the SMILES notation for 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea?
The canonical SMILES for 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea is COc1ccc(NC(=O)NC(C)CCC(C)C)cc1OCC(F)(F)F.
What is the InChIKey of 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea?
The InChIKey is UHAQRDXPDCXEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O3/c1-11(2)5-6-12(3)21-16(23)22-13-7-8-14(24-4)15(9-13)25-10-17(18,19)20/h7-9,11-12H,5-6,10H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea?
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea has a molecular weight of 362.39 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea is sourced from PubChem (CID 112825815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).