1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea

C13H18F3N3O2 — CID 106153716

IUPAC1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCOCC(CCN)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c1-21-8-9(6-7-17)18-12(20)19-11-5-3-2-4-10(11)13(14,15)16/h2-5,9H,6-8,17H2,1H3,(H2,18,19,20)
InChIKeyWKCZZLILJNFSJM-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.19
Rot. Bonds6

About 1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea

1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 106153716) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID106153716
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCOCC(CCN)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c1-21-8-9(6-7-17)18-12(20)19-11-5-3-2-4-10(11)13(14,15)16/h2-5,9H,6-8,17H2,1H3,(H2,18,19,20)
InChIKeyWKCZZLILJNFSJM-UHFFFAOYSA-N
XLogP2.19
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 106181144
2-amino-5-methoxy-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81082297
N-(4-amino-1-methoxybutan-2-yl)-2-(2-fluorophenyl)acetamide
CID 106152498
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
1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 63225617
1-(4-amino-1-methoxybutan-2-yl)-3-ethylurea
CID 106153654
2-[(2-tert-butylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085564
N-(4-amino-1-methoxybutan-2-yl)-2-ethylbenzamide
CID 114150708
1-[2-(2-methoxyethylamino)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 83036718
1-(4-amino-1-methoxybutan-2-yl)-3-tert-butylurea
CID 106153652
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea (CID 106153716) is 1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea is COCC(CCN)NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is WKCZZLILJNFSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-21-8-9(6-7-17)18-12(20)19-11-5-3-2-4-10(11)13(14,15)16/h2-5,9H,6-8,17H2,1H3,(H2,18,19,20).
What are the key properties of 1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 305.30 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 106153716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).