2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone

C10H9ClF4N2O — CID 141180103

IUPAC2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
SMILESCN(N)CC(=O)c1ccc(C(F)(F)F)c(Cl)c1F
InChIInChI=1S/C10H9ClF4N2O/c1-17(16)4-7(18)5-2-3-6(10(13,14)15)8(11)9(5)12/h2-3H,4,16H2,1H3
InChIKeyKXDHYJFGNLZIQZ-UHFFFAOYSA-N
MW284.64 g/mol
LogP2.49
Rot. Bonds3

About 2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone

2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 141180103) has the molecular formula C10H9ClF4N2O and a molecular weight of 284.64 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
PubChem CID141180103
Molecular FormulaC10H9ClF4N2O
Molecular Weight284.64 g/mol
Exact Mass284.03
IUPAC Name2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
SMILESCN(N)CC(=O)c1ccc(C(F)(F)F)c(Cl)c1F
InChIInChI=1S/C10H9ClF4N2O/c1-17(16)4-7(18)5-2-3-6(10(13,14)15)8(11)9(5)12/h2-3H,4,16H2,1H3
InChIKeyKXDHYJFGNLZIQZ-UHFFFAOYSA-N
XLogP2.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
3-chloro-2-fluoro-4-(trifluoromethyl)aniline
CID 130849089
2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone
CID 171013772
2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone
CID 171030108
[2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate
CID 141180101
2-[2-chloro-6-fluoro-3-(trifluoromethyl)phenyl]acetic acid
CID 119006326
bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 139698650
1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 171009956
3-amino-2-chloro-4-(trifluoromethyl)benzoic acid
CID 84701475
ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
CID 134651109

Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone (CID 141180103) is 2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone is CN(N)CC(=O)c1ccc(C(F)(F)F)c(Cl)c1F.
What is the InChIKey of 2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KXDHYJFGNLZIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4N2O/c1-17(16)4-7(18)5-2-3-6(10(13,14)15)8(11)9(5)12/h2-3H,4,16H2,1H3.
What are the key properties of 2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone?
2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 284.64 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 141180103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).