1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea

C12H16F3N3O2 — CID 106181144

IUPAC1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCOCC(CN)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-20-7-8(6-16)17-11(19)18-10-5-3-2-4-9(10)12(13,14)15/h2-5,8H,6-7,16H2,1H3,(H2,17,18,19)
InChIKeyWRKXHMRPPDKCDK-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.80
Rot. Bonds5

About 1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea

1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 106181144) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID106181144
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCOCC(CN)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-20-7-8(6-16)17-11(19)18-10-5-3-2-4-9(10)12(13,14)15/h2-5,8H,6-7,16H2,1H3,(H2,17,18,19)
InChIKeyWRKXHMRPPDKCDK-UHFFFAOYSA-N
XLogP1.80
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 106153716
1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 79023676
1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 51944178
2-amino-5-methoxy-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81082297
2-[(2-tert-butylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085564
1-[2-(2-methoxyethylamino)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 83036718
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 62092794
1-(1-aminobutan-2-yl)-3-(2-fluorophenyl)urea
CID 63767489
3-(aminomethyl)-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81071261
N-(1-methoxybutan-2-yl)-2-(trifluoromethyl)benzamide
CID 3613944
1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61314622

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea (CID 106181144) is 1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea is COCC(CN)NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is WRKXHMRPPDKCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-20-7-8(6-16)17-11(19)18-10-5-3-2-4-9(10)12(13,14)15/h2-5,8H,6-7,16H2,1H3,(H2,17,18,19).
What are the key properties of 1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 291.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 106181144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).