1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea

C11H14F3N3O — CID 61317348

IUPAC1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(CN)cc1C(F)(F)F
InChIInChI=1S/C11H14F3N3O/c1-2-16-10(18)17-9-4-3-7(6-15)5-8(9)11(12,13)14/h3-5H,2,6,15H2,1H3,(H2,16,17,18)
InChIKeyPYAWEDSWQVXNTO-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.31
Rot. Bonds3

About 1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea

1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea (PubChem CID 61317348) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea
PubChem CID61317348
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(CN)cc1C(F)(F)F
InChIInChI=1S/C11H14F3N3O/c1-2-16-10(18)17-9-4-3-7(6-15)5-8(9)11(12,13)14/h3-5H,2,6,15H2,1H3,(H2,16,17,18)
InChIKeyPYAWEDSWQVXNTO-UHFFFAOYSA-N
XLogP2.31
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 113225657
1-[4-(aminomethyl)-2-methylphenyl]-3-ethylurea
CID 82507372
3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153893
N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
CID 104517140
N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-5-methyloxolane-3-carboxamide
CID 114824152
4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene
CID 114958581
1-[2-(aminomethyl)-5-fluorophenyl]-3-ethylurea
CID 82508247
1-[5-(aminomethyl)-2-methylphenyl]-3-propylurea
CID 62104342
1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea
CID 115911706
N-[4-bromo-2-(trifluoromethyl)phenyl]butanamide
CID 64590919
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
4-(aminomethyl)-N-benzyl-2-(trifluoromethyl)aniline
CID 152566871

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea?
The IUPAC name of 1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea (CID 61317348) is 1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(CN)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea?
The InChIKey is PYAWEDSWQVXNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-2-16-10(18)17-9-4-3-7(6-15)5-8(9)11(12,13)14/h3-5H,2,6,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea?
1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea has a molecular weight of 261.25 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea is sourced from PubChem (CID 61317348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).