2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride

C14H19ClFN3O — CID 139271240

IUPAC2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride
SMILESCN1CCN(c2ccc(C(=O)Cl)c(NCCF)c2)CC1
InChIInChI=1S/C14H19ClFN3O/c1-18-6-8-19(9-7-18)11-2-3-12(14(15)20)13(10-11)17-5-4-16/h2-3,10,17H,4-9H2,1H3
InChIKeyIINFSIAKNWQUIF-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.20
Rot. Bonds5

About 2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride

2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride (PubChem CID 139271240) has the molecular formula C14H19ClFN3O and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride.

Molecular Properties

Compound Name2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride
PubChem CID139271240
Molecular FormulaC14H19ClFN3O
Molecular Weight299.78 g/mol
Exact Mass299.12
IUPAC Name2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride
SMILESCN1CCN(c2ccc(C(=O)Cl)c(NCCF)c2)CC1
InChIInChI=1S/C14H19ClFN3O/c1-18-6-8-19(9-7-18)11-2-3-12(14(15)20)13(10-11)17-5-4-16/h2-3,10,17H,4-9H2,1H3
InChIKeyIINFSIAKNWQUIF-UHFFFAOYSA-N
XLogP2.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 68738456
tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate
CID 88919566
4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573
2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline
CID 18508983
N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 25174242
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
[[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium
CID 163956291
tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 169356250

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride?
The IUPAC name of 2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride (CID 139271240) is 2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride.
What is the SMILES notation for 2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride?
The canonical SMILES for 2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride is CN1CCN(c2ccc(C(=O)Cl)c(NCCF)c2)CC1.
What is the InChIKey of 2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride?
The InChIKey is IINFSIAKNWQUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O/c1-18-6-8-19(9-7-18)11-2-3-12(14(15)20)13(10-11)17-5-4-16/h2-3,10,17H,4-9H2,1H3.
What are the key properties of 2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride?
2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride has a molecular weight of 299.78 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride is sourced from PubChem (CID 139271240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).