8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide

C19H17ClFN3O — CID 58407081

IUPAC8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide
SMILESCC1=C(c2ccc(Cl)cc2F)c2cc(C(=O)N=C(N)N)ccc2CC1
InChIInChI=1S/C19H17ClFN3O/c1-10-2-3-11-4-5-12(18(25)24-19(22)23)8-15(11)17(10)14-7-6-13(20)9-16(14)21/h4-9H,2-3H2,1H3,(H4,22,23,24,25)
InChIKeyURTCZXRYMBCPHB-UHFFFAOYSA-N
MW357.82 g/mol
LogP3.66
Rot. Bonds2

About 8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide

8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide (PubChem CID 58407081) has the molecular formula C19H17ClFN3O and a molecular weight of 357.82 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide
PubChem CID58407081
Molecular FormulaC19H17ClFN3O
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide
SMILESCC1=C(c2ccc(Cl)cc2F)c2cc(C(=O)N=C(N)N)ccc2CC1
InChIInChI=1S/C19H17ClFN3O/c1-10-2-3-11-4-5-12(18(25)24-19(22)23)8-15(11)17(10)14-7-6-13(20)9-16(14)21/h4-9H,2-3H2,1H3,(H4,22,23,24,25)
InChIKeyURTCZXRYMBCPHB-UHFFFAOYSA-N
XLogP3.66
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

4-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269577
2-(4-chlorophenyl)-N-(diaminomethylideneamino)-5-[(E)-2-(4-fluorophenyl)ethenyl]benzamide
CID 44339766
3-(4-Chlorophenyl)-6-methylisoquinolin-1(2H)-one
CID 44360571
2-chloro-N-(diaminomethylidene)-4-propyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 9862939
2-chloro-N-(diaminomethylidene)-4-propyl-5-(trifluoromethyl)benzamide
CID 9862940
2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide
CID 15383122
2-chloro-N-(diaminomethylidene)-4-propan-2-yl-5-(trifluoromethyl)benzamide
CID 15383123
2-(4-Chloro-3-fluorophenyl)benzamide
CID 15982090
4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18925607
4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide
CID 18925724
6-Chloro-7-fluoro-3-methylnaphthalene-2-carboxamide
CID 20595160
7-Chloro-6-fluoro-3-methylnaphthalene-2-carboxamide
CID 20595195

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide (CID 58407081) is 8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide is CC1=C(c2ccc(Cl)cc2F)c2cc(C(=O)N=C(N)N)ccc2CC1.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide?
The InChIKey is URTCZXRYMBCPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O/c1-10-2-3-11-4-5-12(18(25)24-19(22)23)8-15(11)17(10)14-7-6-13(20)9-16(14)21/h4-9H,2-3H2,1H3,(H4,22,23,24,25).
What are the key properties of 8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide?
8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide has a molecular weight of 357.82 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 58407081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).