N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide

C12H15ClFN3O — CID 169367913

IUPACN-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cc(/N=C(/N)CCl)ccc1F
InChIInChI=1S/C12H15ClFN3O/c1-7(2)12(18)17-10-5-8(3-4-9(10)14)16-11(15)6-13/h3-5,7H,6H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeyCCZXWCWXCNLRBM-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.65
Rot. Bonds4

About N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide

N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide (PubChem CID 169367913) has the molecular formula C12H15ClFN3O and a molecular weight of 271.72 g/mol. Its IUPAC name is N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide
PubChem CID169367913
Molecular FormulaC12H15ClFN3O
Molecular Weight271.72 g/mol
Exact Mass271.09
IUPAC NameN-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cc(/N=C(/N)CCl)ccc1F
InChIInChI=1S/C12H15ClFN3O/c1-7(2)12(18)17-10-5-8(3-4-9(10)14)16-11(15)6-13/h3-5,7H,6H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeyCCZXWCWXCNLRBM-UHFFFAOYSA-N
XLogP2.65
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate
CID 169367085
2-(carbamoylamino)-N-(5-chloro-2-fluorophenyl)-3-methylbutanamide
CID 42906469
6-amino-N-(5-chloro-2-fluorophenyl)-2-methylheptanamide
CID 65292812
2,2-dichloro-N-(5-chloro-2-fluorophenyl)acetamide
CID 44519506
tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate
CID 123878548
(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
CID 95968650
N-(2-fluoro-5-pyrrolidin-1-ylphenyl)-2-methylpropanamide
CID 110361779
(2R)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanamide
CID 97261258
[3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate
CID 169368794
N-[5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-fluorophenyl]-2-methylpropanamide
CID 118768916
N-(5-amino-2-fluorophenyl)-2-butoxypropanamide
CID 43267510
2-chloro-N'-(3-propan-2-ylphenyl)ethanimidamide
CID 169369579

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide?
The IUPAC name of N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide (CID 169367913) is N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide?
The canonical SMILES for N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cc(/N=C(/N)CCl)ccc1F.
What is the InChIKey of N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide?
The InChIKey is CCZXWCWXCNLRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O/c1-7(2)12(18)17-10-5-8(3-4-9(10)14)16-11(15)6-13/h3-5,7H,6H2,1-2H3,(H2,15,16)(H,17,18).
What are the key properties of N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide?
N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide has a molecular weight of 271.72 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide is sourced from PubChem (CID 169367913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).