3-amino-2,5-bis(trifluoromethyl)benzoyl chloride

C9H4ClF6NO — CID 134624066

IUPAC3-amino-2,5-bis(trifluoromethyl)benzoyl chloride
SMILESNc1cc(C(F)(F)F)cc(C(=O)Cl)c1C(F)(F)F
InChIInChI=1S/C9H4ClF6NO/c10-7(18)4-1-3(8(11,12)13)2-5(17)6(4)9(14,15)16/h1-2H,17H2
InChIKeyNKGKGDPQAXJFSG-UHFFFAOYSA-N
MW291.58 g/mol
LogP3.69
Rot. Bonds1

About 3-amino-2,5-bis(trifluoromethyl)benzoyl chloride

3-amino-2,5-bis(trifluoromethyl)benzoyl chloride (PubChem CID 134624066) has the molecular formula C9H4ClF6NO and a molecular weight of 291.58 g/mol. Its IUPAC name is 3-amino-2,5-bis(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-amino-2,5-bis(trifluoromethyl)benzoyl chloride
PubChem CID134624066
Molecular FormulaC9H4ClF6NO
Molecular Weight291.58 g/mol
Exact Mass290.99
IUPAC Name3-amino-2,5-bis(trifluoromethyl)benzoyl chloride
SMILESNc1cc(C(F)(F)F)cc(C(=O)Cl)c1C(F)(F)F
InChIInChI=1S/C9H4ClF6NO/c10-7(18)4-1-3(8(11,12)13)2-5(17)6(4)9(14,15)16/h1-2H,17H2
InChIKeyNKGKGDPQAXJFSG-UHFFFAOYSA-N
XLogP3.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2,3-bis(trifluoromethyl)benzoyl chloride
CID 134629225
3-fluoro-2,5-bis(trifluoromethyl)benzamide
CID 118998212
2-[3-amino-2,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134624070
2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171020416
2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride
CID 171547710
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoyl chloride
CID 117047666
3-formyl-2,5-bis(trifluoromethyl)benzamide
CID 134638769
2-amino-3-methyl-5-(trifluoromethyl)benzoic acid
CID 122548214
1-[2-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131296470
2-amino-4-(trifluoromethyl)benzohydrazide;ethane
CID 145124989
2-amino-4,6-bis(trifluoromethyl)benzoate
CID 86336027

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-bis(trifluoromethyl)benzoyl chloride?
The IUPAC name of 3-amino-2,5-bis(trifluoromethyl)benzoyl chloride (CID 134624066) is 3-amino-2,5-bis(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-amino-2,5-bis(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 3-amino-2,5-bis(trifluoromethyl)benzoyl chloride is Nc1cc(C(F)(F)F)cc(C(=O)Cl)c1C(F)(F)F.
What is the InChIKey of 3-amino-2,5-bis(trifluoromethyl)benzoyl chloride?
The InChIKey is NKGKGDPQAXJFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF6NO/c10-7(18)4-1-3(8(11,12)13)2-5(17)6(4)9(14,15)16/h1-2H,17H2.
What are the key properties of 3-amino-2,5-bis(trifluoromethyl)benzoyl chloride?
3-amino-2,5-bis(trifluoromethyl)benzoyl chloride has a molecular weight of 291.58 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-bis(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 134624066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).