1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea

C18H19F3N2O4 — CID 38268450

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(OCC(F)(F)F)c2)cc1OC
InChIInChI=1S/C18H19F3N2O4/c1-25-15-7-6-12(8-16(15)26-2)10-22-17(24)23-13-4-3-5-14(9-13)27-11-18(19,20)21/h3-9H,10-11H2,1-2H3,(H2,22,23,24)
InChIKeyKSMHHFHMVRTPBV-UHFFFAOYSA-N
MW384.35 g/mol
LogP3.97
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea (PubChem CID 38268450) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
PubChem CID38268450
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(OCC(F)(F)F)c2)cc1OC
InChIInChI=1S/C18H19F3N2O4/c1-25-15-7-6-12(8-16(15)26-2)10-22-17(24)23-13-4-3-5-14(9-13)27-11-18(19,20)21/h3-9H,10-11H2,1-2H3,(H2,22,23,24)
InChIKeyKSMHHFHMVRTPBV-UHFFFAOYSA-N
XLogP3.97
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 142259759
1-(2-methoxyphenyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 47034671
N-[2-methoxy-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoylamino]phenyl]acetamide
CID 55744578
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202771
1-[(3,4-dimethoxyphenyl)methyl]-3-naphthalen-2-ylurea
CID 38167516
1-(2-hydroxyethyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 47237417
1-[2-(2-methoxyethoxy)phenyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 86841804
1-(3-methoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 3774763
2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 65173485
4-[[(3-methoxyphenyl)carbamoylamino]methyl]benzoic acid
CID 108869139
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(trifluoromethoxy)anilino]acetamide
CID 55544425

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea (CID 38268450) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea is COc1ccc(CNC(=O)Nc2cccc(OCC(F)(F)F)c2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea?
The InChIKey is KSMHHFHMVRTPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-25-15-7-6-12(8-16(15)26-2)10-22-17(24)23-13-4-3-5-14(9-13)27-11-18(19,20)21/h3-9H,10-11H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea has a molecular weight of 384.35 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea is sourced from PubChem (CID 38268450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).