(2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride

C9H10ClF2N3O2 — CID 19360584

IUPAC(2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride
SMILESCl.NC(N)=NC(=O)OCc1cc(F)ccc1F
InChIInChI=1S/C9H9F2N3O2.ClH/c10-6-1-2-7(11)5(3-6)4-16-9(15)14-8(12)13;/h1-3H,4H2,(H4,12,13,14,15);1H
InChIKeyJSLYYHPOYAYOCZ-UHFFFAOYSA-N
MW265.65 g/mol
LogP1.30
Rot. Bonds2

About (2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride

(2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride (PubChem CID 19360584) has the molecular formula C9H10ClF2N3O2 and a molecular weight of 265.65 g/mol. Its IUPAC name is (2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride.

Molecular Properties

Compound Name(2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride
PubChem CID19360584
Molecular FormulaC9H10ClF2N3O2
Molecular Weight265.65 g/mol
Exact Mass265.04
IUPAC Name(2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride
SMILESCl.NC(N)=NC(=O)OCc1cc(F)ccc1F
InChIInChI=1S/C9H9F2N3O2.ClH/c10-6-1-2-7(11)5(3-6)4-16-9(15)14-8(12)13;/h1-3H,4H2,(H4,12,13,14,15);1H
InChIKeyJSLYYHPOYAYOCZ-UHFFFAOYSA-N
XLogP1.30
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.65
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,5-difluorophenyl)methyl carbonochloridate
CID 83820147
1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride
CID 19360530
2-(2,5-difluorophenyl)acetamide
CID 21245498
(2,5-difluorophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91713003
N-(diaminomethylidene)-2,5-difluorobenzamide
CID 84551330
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376
(2-bromo-5-fluorophenyl)methyl carbamate
CID 150503608
(2,5-difluorophenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69140938
(2,5-difluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115547754
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
2-(2,5-difluorophenyl)acetate
CID 6951702
2-(2,5-difluorophenyl)ethylurea
CID 115168493

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride?
The IUPAC name of (2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride (CID 19360584) is (2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride.
What is the SMILES notation for (2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride?
The canonical SMILES for (2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride is Cl.NC(N)=NC(=O)OCc1cc(F)ccc1F.
What is the InChIKey of (2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride?
The InChIKey is JSLYYHPOYAYOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O2.ClH/c10-6-1-2-7(11)5(3-6)4-16-9(15)14-8(12)13;/h1-3H,4H2,(H4,12,13,14,15);1H.
What are the key properties of (2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride?
(2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride has a molecular weight of 265.65 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride is sourced from PubChem (CID 19360584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).