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

C15H19F3N2O3 — CID 111618470

IUPAC1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESO=C(NCc1ccc(OCC(F)(F)F)cc1)NCC1(CO)CC1
InChIInChI=1S/C15H19F3N2O3/c16-15(17,18)10-23-12-3-1-11(2-4-12)7-19-13(22)20-8-14(9-21)5-6-14/h1-4,21H,5-10H2,(H2,19,20,22)
InChIKeyIRAVASLTXZBDAP-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.20
Rot. Bonds7

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

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (PubChem CID 111618470) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
PubChem CID111618470
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESO=C(NCc1ccc(OCC(F)(F)F)cc1)NCC1(CO)CC1
InChIInChI=1S/C15H19F3N2O3/c16-15(17,18)10-23-12-3-1-11(2-4-12)7-19-13(22)20-8-14(9-21)5-6-14/h1-4,21H,5-10H2,(H2,19,20,22)
InChIKeyIRAVASLTXZBDAP-UHFFFAOYSA-N
XLogP2.20
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea with MolForge

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Related Compounds

1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 78878567
1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618834
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55257440
4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119277633
cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131870
1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea
CID 31067722
2-(methylamino)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119701626
1-[(1-hydroxycyclobutyl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111437572
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119277641
2-(ethylamino)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60718885

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (CID 111618470) is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is O=C(NCc1ccc(OCC(F)(F)F)cc1)NCC1(CO)CC1.
What is the InChIKey of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The InChIKey is IRAVASLTXZBDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c16-15(17,18)10-23-12-3-1-11(2-4-12)7-19-13(22)20-8-14(9-21)5-6-14/h1-4,21H,5-10H2,(H2,19,20,22).
What are the key properties of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea has a molecular weight of 332.32 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is sourced from PubChem (CID 111618470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).