1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea

C8H9ClF3N5O — CID 1481929

IUPAC1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea
SMILESCN(NC(=O)NN)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H9ClF3N5O/c1-17(16-7(18)15-13)6-5(9)2-4(3-14-6)8(10,11)12/h2-3H,13H2,1H3,(H2,15,16,18)
InChIKeyOXFUKJJHBDTOOT-UHFFFAOYSA-N
MW283.64 g/mol
LogP1.28
Rot. Bonds2

About 1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea

1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea (PubChem CID 1481929) has the molecular formula C8H9ClF3N5O and a molecular weight of 283.64 g/mol. Its IUPAC name is 1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea.

Molecular Properties

Compound Name1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea
PubChem CID1481929
Molecular FormulaC8H9ClF3N5O
Molecular Weight283.64 g/mol
Exact Mass283.04
IUPAC Name1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea
SMILESCN(NC(=O)NN)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H9ClF3N5O/c1-17(16-7(18)15-13)6-5(9)2-4(3-14-6)8(10,11)12/h2-3H,13H2,1H3,(H2,15,16,18)
InChIKeyOXFUKJJHBDTOOT-UHFFFAOYSA-N
XLogP1.28
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.64
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-5-(trifluoromethyl)-2-pyridinamine
CID 607248
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3386297
2-{4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile
CID 4252437
5-Chloro-2-hydrazinyl-3-(trifluoromethyl)pyridine
CID 2727258
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylmethanesulfonohydrazide
CID 1476490
1-[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]piperidin-1-yl]ethanone
CID 3561796
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2-(cyclopropylmethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3720200
N~1~-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N~3~,N~3~-dimethyl-1,3-propanediamine
CID 3755918
4-{2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazino}-4-oxo-2-butenoic acid
CID 5898292
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-[(methoxyamino)methylene]thiourea
CID 9655462
3-chloro-2-[(E)-2-[(pyridin-4-yl)methylidene]hydrazin-1-yl]-5-(trifluoromethyl)pyridine
CID 9656711
4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}-N'-(2-cyanoethanimidoyl)butanohydrazide
CID 16195052

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea?
The IUPAC name of 1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea (CID 1481929) is 1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea.
What is the SMILES notation for 1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea?
The canonical SMILES for 1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea is CN(NC(=O)NN)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea?
The InChIKey is OXFUKJJHBDTOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N5O/c1-17(16-7(18)15-13)6-5(9)2-4(3-14-6)8(10,11)12/h2-3H,13H2,1H3,(H2,15,16,18).
What are the key properties of 1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea?
1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea has a molecular weight of 283.64 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]urea is sourced from PubChem (CID 1481929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).