1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea

C15H22F3N3O3 — CID 89492902

IUPAC1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1cc(OC(F)(F)F)ccc1OCCCN
InChIInChI=1S/C15H22F3N3O3/c1-14(2,3)21-13(22)20-11-9-10(24-15(16,17)18)5-6-12(11)23-8-4-7-19/h5-6,9H,4,7-8,19H2,1-3H3,(H2,20,21,22)
InChIKeyABYQQLIFGOBYII-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.23
Rot. Bonds6

About 1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea

1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea (PubChem CID 89492902) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea
PubChem CID89492902
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Name1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1cc(OC(F)(F)F)ccc1OCCCN
InChIInChI=1S/C15H22F3N3O3/c1-14(2,3)21-13(22)20-11-9-10(24-15(16,17)18)5-6-12(11)23-8-4-7-19/h5-6,9H,4,7-8,19H2,1-3H3,(H2,20,21,22)
InChIKeyABYQQLIFGOBYII-UHFFFAOYSA-N
XLogP3.23
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-tert-butyl-4-(trifluoromethoxy)phenoxy]propan-1-amine
CID 89492673
1-tert-butyl-3-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]urea
CID 122143492
4-[2-(tert-butylcarbamoylamino)phenoxy]butanoic acid
CID 89492843
N-[2-amino-4-(trifluoromethoxy)phenyl]acetamide
CID 14836859
1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea
CID 113460330
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea
CID 123292195
4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669737
2-ethoxy-5-(trifluoromethoxy)benzamide
CID 170997994
4-amino-N-[4-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119262786
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
5-[4-(trifluoromethoxy)phenoxy]pentan-1-amine
CID 113497382

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea?
The IUPAC name of 1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea (CID 89492902) is 1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea.
What is the SMILES notation for 1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea?
The canonical SMILES for 1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea is CC(C)(C)NC(=O)Nc1cc(OC(F)(F)F)ccc1OCCCN.
What is the InChIKey of 1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea?
The InChIKey is ABYQQLIFGOBYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3/c1-14(2,3)21-13(22)20-11-9-10(24-15(16,17)18)5-6-12(11)23-8-4-7-19/h5-6,9H,4,7-8,19H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea?
1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea has a molecular weight of 349.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea is sourced from PubChem (CID 89492902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).