2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide

C8H12ClF3N4O — CID 88968472

IUPAC2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide
SMILESN/C=C(C(\N)=N\CCNC(=O)CCl)/C(F)(F)F
InChIInChI=1S/C8H12ClF3N4O/c9-3-6(17)15-1-2-16-7(14)5(4-13)8(10,11)12/h4H,1-3,13H2,(H2,14,16)(H,15,17)/b5-4+
InChIKeyRJRVVKDBJRHSIZ-SNAWJCMRSA-N
MW272.66 g/mol
LogP0.10
Rot. Bonds5

About 2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide

2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide (PubChem CID 88968472) has the molecular formula C8H12ClF3N4O and a molecular weight of 272.66 g/mol. Its IUPAC name is 2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide
PubChem CID88968472
Molecular FormulaC8H12ClF3N4O
Molecular Weight272.66 g/mol
Exact Mass272.07
IUPAC Name2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide
SMILESN/C=C(C(\N)=N\CCNC(=O)CCl)/C(F)(F)F
InChIInChI=1S/C8H12ClF3N4O/c9-3-6(17)15-1-2-16-7(14)5(4-13)8(10,11)12/h4H,1-3,13H2,(H2,14,16)(H,15,17)/b5-4+
InChIKeyRJRVVKDBJRHSIZ-SNAWJCMRSA-N
XLogP0.10
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.66
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

(E)-3-amino-N'-(2-aminoethyl)-2-(trifluoromethyl)prop-2-enimidamide
CID 88968501
2-[(2-chloroacetyl)amino]acetamide
CID 28605345
N-[(carbamoylamino)methyl]-2-chloroacetamide
CID 175324438
N-(2-bromoethyl)-2-chloroacetamide
CID 71407386
2-chloro-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103881683
2-chloro-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65105534
4-[(2-chloroacetyl)amino]butyl carbamate
CID 175179769
2-(1-aminoethylideneamino)ethylurea
CID 83118199
N-(6-aminohexyl)-2-chloroacetamide
CID 14484874
2-chloro-N-(3-hydroxy-3-methylbutyl)acetamide
CID 130570453
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736
2-chloro-N-[(E)-pent-3-enyl]acetamide
CID 115879893

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide (CID 88968472) is 2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide is N/C=C(C(\N)=N\CCNC(=O)CCl)/C(F)(F)F.
What is the InChIKey of 2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide?
The InChIKey is RJRVVKDBJRHSIZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H12ClF3N4O/c9-3-6(17)15-1-2-16-7(14)5(4-13)8(10,11)12/h4H,1-3,13H2,(H2,14,16)(H,15,17)/b5-4+.
What are the key properties of 2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide?
2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide has a molecular weight of 272.66 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[(E)-1,3-diamino-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]acetamide is sourced from PubChem (CID 88968472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).